tert-butyl (E)-3-(2-propan-2-ylphenyl)prop-2-enoate;tert-butyl (E)-3-(3-propan-2-ylphenyl)prop-2-enoate;1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]benzene;4-methyl-5-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole;2-methyl-5-(4-propan-2-ylphenyl)thiophene;1-[(E)-2-phenylethenyl]-4-propan-2-ylbenzene;5-(4-propan-2-ylphenyl)-1,3-benzodioxole;2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridine;(E)-3-(2-propan-2-ylphenyl)prop-2-enoic acid;(E)-3-(3-propan-2-ylphenyl)prop-2-enoic acid;1-[5-(4-propan-2-ylphenyl)thiophen-2-yl]ethanone

C167H192N2O11S3 — CID 159396620

IUPACtert-butyl (E)-3-(2-propan-2-ylphenyl)prop-2-enoate;tert-butyl (E)-3-(3-propan-2-ylphenyl)prop-2-enoate;1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]benzene;4-methyl-5-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole;2-methyl-5-(4-propan-2-ylphenyl)thiophene;1-[(E)-2-phenylethenyl]-4-propan-2-ylbenzene;5-(4-propan-2-ylphenyl)-1,3-benzodioxole;2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridine;(E)-3-(2-propan-2-ylphenyl)prop-2-enoic acid;(E)-3-(3-propan-2-ylphenyl)prop-2-enoic acid;1-[5-(4-propan-2-ylphenyl)thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(C(C)C)cc2)s1.CC(C)c1ccc(-c2ccc3c(c2)OCO3)cc1.CC(C)c1ccc(/C=C/c2ccccc2)cc1.CC(C)c1ccc(/C=C/c2ccccn2)cc1.CC(C)c1cccc(/C=C/C(=O)O)c1.CC(C)c1cccc(/C=C/C(=O)OC(C)(C)C)c1.CC(C)c1ccccc1/C=C/C(=O)O.CC(C)c1ccccc1/C=C/C(=O)OC(C)(C)C.Cc1ccc(-c2ccc(C(C)C)cc2)s1.Cc1ccc(/C=C/c2ccc(C(C)C)cc2)cc1.Cc1ncsc1/C=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C18H20.C17H18.C16H17N.C16H16O2.2C16H22O2.C15H17NS.C15H16OS.C14H16S.2C12H14O2/c1-14(2)18-12-10-17(11-13-18)9-8-16-6-4-15(3)5-7-16;1-14(2)17-12-10-16(11-13-17)9-8-15-6-4-3-5-7-15;1-13(2)15-9-6-14(7-10-15)8-11-16-5-3-4-12-17-16;1-11(2)12-3-5-13(6-4-12)14-7-8-15-16(9-14)18-10-17-15;1-12(2)14-8-6-7-13(11-14)9-10-15(17)18-16(3,4)5;1-12(2)14-9-7-6-8-13(14)10-11-15(17)18-16(3,4)5;1-11(2)14-7-4-13(5-8-14)6-9-15-12(3)16-10-17-15;1-10(2)12-4-6-13(7-5-12)15-9-8-14(17-15)11(3)16;1-10(2)12-5-7-13(8-6-12)14-9-4-11(3)15-14;1-9(2)11-5-3-4-10(8-11)6-7-12(13)14;1-9(2)11-6-4-3-5-10(11)7-8-12(13)14/h4-14H,1-3H3;3-14H,1-2H3;3-13H,1-2H3;3-9,11H,10H2,1-2H3;2*6-12H,1-5H3;4-11H,1-3H3;4-10H,1-3H3;4-10H,1-3H3;2*3-9H,1-2H3,(H,13,14)/b2*9-8+;11-8+;;10-9+;11-10+;9-6+;;;7-6+;8-7+
InChIKeyLMUNJBUESXLWJF-XSLQOOBHSA-N
MW2499.58 g/mol
LogP47.33
Rot. Bonds31

About tert-butyl (E)-3-(2-propan-2-ylphenyl)prop-2-enoate;tert-butyl (E)-3-(3-propan-2-ylphenyl)prop-2-enoate;1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]benzene;4-methyl-5-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole;2-methyl-5-(4-propan-2-ylphenyl)thiophene;1-[(E)-2-phenylethenyl]-4-propan-2-ylbenzene;5-(4-propan-2-ylphenyl)-1,3-benzodioxole;2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridine;(E)-3-(2-propan-2-ylphenyl)prop-2-enoic acid;(E)-3-(3-propan-2-ylphenyl)prop-2-enoic acid;1-[5-(4-propan-2-ylphenyl)thiophen-2-yl]ethanone

tert-butyl (E)-3-(2-propan-2-ylphenyl)prop-2-enoate;tert-butyl (E)-3-(3-propan-2-ylphenyl)prop-2-enoate;1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]benzene;4-methyl-5-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole;2-methyl-5-(4-propan-2-ylphenyl)thiophene;1-[(E)-2-phenylethenyl]-4-propan-2-ylbenzene;5-(4-propan-2-ylphenyl)-1,3-benzodioxole;2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridine;(E)-3-(2-propan-2-ylphenyl)prop-2-enoic acid;(E)-3-(3-propan-2-ylphenyl)prop-2-enoic acid;1-[5-(4-propan-2-ylphenyl)thiophen-2-yl]ethanone (PubChem CID 159396620) has the molecular formula C167H192N2O11S3 and a molecular weight of 2499.58 g/mol. Its IUPAC name is tert-butyl (E)-3-(2-propan-2-ylphenyl)prop-2-enoate;tert-butyl (E)-3-(3-propan-2-ylphenyl)prop-2-enoate;1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]benzene;4-methyl-5-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole;2-methyl-5-(4-propan-2-ylphenyl)thiophene;1-[(E)-2-phenylethenyl]-4-propan-2-ylbenzene;5-(4-propan-2-ylphenyl)-1,3-benzodioxole;2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridine;(E)-3-(2-propan-2-ylphenyl)prop-2-enoic acid;(E)-3-(3-propan-2-ylphenyl)prop-2-enoic acid;1-[5-(4-propan-2-ylphenyl)thiophen-2-yl]ethanone.

Molecular Properties

Compound Nametert-butyl (E)-3-(2-propan-2-ylphenyl)prop-2-enoate;tert-butyl (E)-3-(3-propan-2-ylphenyl)prop-2-enoate;1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]benzene;4-methyl-5-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole;2-methyl-5-(4-propan-2-ylphenyl)thiophene;1-[(E)-2-phenylethenyl]-4-propan-2-ylbenzene;5-(4-propan-2-ylphenyl)-1,3-benzodioxole;2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridine;(E)-3-(2-propan-2-ylphenyl)prop-2-enoic acid;(E)-3-(3-propan-2-ylphenyl)prop-2-enoic acid;1-[5-(4-propan-2-ylphenyl)thiophen-2-yl]ethanone
PubChem CID159396620
Molecular FormulaC167H192N2O11S3
Molecular Weight2499.58 g/mol
Exact Mass2497.37
IUPAC Nametert-butyl (E)-3-(2-propan-2-ylphenyl)prop-2-enoate;tert-butyl (E)-3-(3-propan-2-ylphenyl)prop-2-enoate;1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]benzene;4-methyl-5-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole;2-methyl-5-(4-propan-2-ylphenyl)thiophene;1-[(E)-2-phenylethenyl]-4-propan-2-ylbenzene;5-(4-propan-2-ylphenyl)-1,3-benzodioxole;2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridine;(E)-3-(2-propan-2-ylphenyl)prop-2-enoic acid;(E)-3-(3-propan-2-ylphenyl)prop-2-enoic acid;1-[5-(4-propan-2-ylphenyl)thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(C(C)C)cc2)s1.CC(C)c1ccc(-c2ccc3c(c2)OCO3)cc1.CC(C)c1ccc(/C=C/c2ccccc2)cc1.CC(C)c1ccc(/C=C/c2ccccn2)cc1.CC(C)c1cccc(/C=C/C(=O)O)c1.CC(C)c1cccc(/C=C/C(=O)OC(C)(C)C)c1.CC(C)c1ccccc1/C=C/C(=O)O.CC(C)c1ccccc1/C=C/C(=O)OC(C)(C)C.Cc1ccc(-c2ccc(C(C)C)cc2)s1.Cc1ccc(/C=C/c2ccc(C(C)C)cc2)cc1.Cc1ncsc1/C=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C18H20.C17H18.C16H17N.C16H16O2.2C16H22O2.C15H17NS.C15H16OS.C14H16S.2C12H14O2/c1-14(2)18-12-10-17(11-13-18)9-8-16-6-4-15(3)5-7-16;1-14(2)17-12-10-16(11-13-17)9-8-15-6-4-3-5-7-15;1-13(2)15-9-6-14(7-10-15)8-11-16-5-3-4-12-17-16;1-11(2)12-3-5-13(6-4-12)14-7-8-15-16(9-14)18-10-17-15;1-12(2)14-8-6-7-13(11-14)9-10-15(17)18-16(3,4)5;1-12(2)14-9-7-6-8-13(14)10-11-15(17)18-16(3,4)5;1-11(2)14-7-4-13(5-8-14)6-9-15-12(3)16-10-17-15;1-10(2)12-4-6-13(7-5-12)15-9-8-14(17-15)11(3)16;1-10(2)12-5-7-13(8-6-12)14-9-4-11(3)15-14;1-9(2)11-5-3-4-10(8-11)6-7-12(13)14;1-9(2)11-6-4-3-5-10(11)7-8-12(13)14/h4-14H,1-3H3;3-14H,1-2H3;3-13H,1-2H3;3-9,11H,10H2,1-2H3;2*6-12H,1-5H3;4-11H,1-3H3;4-10H,1-3H3;4-10H,1-3H3;2*3-9H,1-2H3,(H,13,14)/b2*9-8+;11-8+;;10-9+;11-10+;9-6+;;;7-6+;8-7+
InChIKeyLMUNJBUESXLWJF-XSLQOOBHSA-N
XLogP47.33
TPSA188.51 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002499.58
LogP ≤ 547.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze tert-butyl (E)-3-(2-propan-2-ylphenyl)prop-2-enoate;tert-butyl (E)-3-(3-propan-2-ylphenyl)prop-2-enoate;1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]benzene;4-methyl-5-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole;2-methyl-5-(4-propan-2-ylphenyl)thiophene;1-[(E)-2-phenylethenyl]-4-propan-2-ylbenzene;5-(4-propan-2-ylphenyl)-1,3-benzodioxole;2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridine;(E)-3-(2-propan-2-ylphenyl)prop-2-enoic acid;(E)-3-(3-propan-2-ylphenyl)prop-2-enoic acid;1-[5-(4-propan-2-ylphenyl)thiophen-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(2-propan-2-ylphenyl)prop-2-enoate;tert-butyl (E)-3-(3-propan-2-ylphenyl)prop-2-enoate;1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]benzene;4-methyl-5-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole;2-methyl-5-(4-propan-2-ylphenyl)thiophene;1-[(E)-2-phenylethenyl]-4-propan-2-ylbenzene;5-(4-propan-2-ylphenyl)-1,3-benzodioxole;2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridine;(E)-3-(2-propan-2-ylphenyl)prop-2-enoic acid;(E)-3-(3-propan-2-ylphenyl)prop-2-enoic acid;1-[5-(4-propan-2-ylphenyl)thiophen-2-yl]ethanone?
The IUPAC name of tert-butyl (E)-3-(2-propan-2-ylphenyl)prop-2-enoate;tert-butyl (E)-3-(3-propan-2-ylphenyl)prop-2-enoate;1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]benzene;4-methyl-5-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole;2-methyl-5-(4-propan-2-ylphenyl)thiophene;1-[(E)-2-phenylethenyl]-4-propan-2-ylbenzene;5-(4-propan-2-ylphenyl)-1,3-benzodioxole;2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridine;(E)-3-(2-propan-2-ylphenyl)prop-2-enoic acid;(E)-3-(3-propan-2-ylphenyl)prop-2-enoic acid;1-[5-(4-propan-2-ylphenyl)thiophen-2-yl]ethanone (CID 159396620) is tert-butyl (E)-3-(2-propan-2-ylphenyl)prop-2-enoate;tert-butyl (E)-3-(3-propan-2-ylphenyl)prop-2-enoate;1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]benzene;4-methyl-5-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole;2-methyl-5-(4-propan-2-ylphenyl)thiophene;1-[(E)-2-phenylethenyl]-4-propan-2-ylbenzene;5-(4-propan-2-ylphenyl)-1,3-benzodioxole;2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridine;(E)-3-(2-propan-2-ylphenyl)prop-2-enoic acid;(E)-3-(3-propan-2-ylphenyl)prop-2-enoic acid;1-[5-(4-propan-2-ylphenyl)thiophen-2-yl]ethanone.
What is the SMILES notation for tert-butyl (E)-3-(2-propan-2-ylphenyl)prop-2-enoate;tert-butyl (E)-3-(3-propan-2-ylphenyl)prop-2-enoate;1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]benzene;4-methyl-5-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole;2-methyl-5-(4-propan-2-ylphenyl)thiophene;1-[(E)-2-phenylethenyl]-4-propan-2-ylbenzene;5-(4-propan-2-ylphenyl)-1,3-benzodioxole;2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridine;(E)-3-(2-propan-2-ylphenyl)prop-2-enoic acid;(E)-3-(3-propan-2-ylphenyl)prop-2-enoic acid;1-[5-(4-propan-2-ylphenyl)thiophen-2-yl]ethanone?
The canonical SMILES for tert-butyl (E)-3-(2-propan-2-ylphenyl)prop-2-enoate;tert-butyl (E)-3-(3-propan-2-ylphenyl)prop-2-enoate;1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]benzene;4-methyl-5-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole;2-methyl-5-(4-propan-2-ylphenyl)thiophene;1-[(E)-2-phenylethenyl]-4-propan-2-ylbenzene;5-(4-propan-2-ylphenyl)-1,3-benzodioxole;2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridine;(E)-3-(2-propan-2-ylphenyl)prop-2-enoic acid;(E)-3-(3-propan-2-ylphenyl)prop-2-enoic acid;1-[5-(4-propan-2-ylphenyl)thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2ccc(C(C)C)cc2)s1.CC(C)c1ccc(-c2ccc3c(c2)OCO3)cc1.CC(C)c1ccc(/C=C/c2ccccc2)cc1.CC(C)c1ccc(/C=C/c2ccccn2)cc1.CC(C)c1cccc(/C=C/C(=O)O)c1.CC(C)c1cccc(/C=C/C(=O)OC(C)(C)C)c1.CC(C)c1ccccc1/C=C/C(=O)O.CC(C)c1ccccc1/C=C/C(=O)OC(C)(C)C.Cc1ccc(-c2ccc(C(C)C)cc2)s1.Cc1ccc(/C=C/c2ccc(C(C)C)cc2)cc1.Cc1ncsc1/C=C/c1ccc(C(C)C)cc1.
What is the InChIKey of tert-butyl (E)-3-(2-propan-2-ylphenyl)prop-2-enoate;tert-butyl (E)-3-(3-propan-2-ylphenyl)prop-2-enoate;1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]benzene;4-methyl-5-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole;2-methyl-5-(4-propan-2-ylphenyl)thiophene;1-[(E)-2-phenylethenyl]-4-propan-2-ylbenzene;5-(4-propan-2-ylphenyl)-1,3-benzodioxole;2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridine;(E)-3-(2-propan-2-ylphenyl)prop-2-enoic acid;(E)-3-(3-propan-2-ylphenyl)prop-2-enoic acid;1-[5-(4-propan-2-ylphenyl)thiophen-2-yl]ethanone?
The InChIKey is LMUNJBUESXLWJF-XSLQOOBHSA-N. The full InChI is InChI=1S/C18H20.C17H18.C16H17N.C16H16O2.2C16H22O2.C15H17NS.C15H16OS.C14H16S.2C12H14O2/c1-14(2)18-12-10-17(11-13-18)9-8-16-6-4-15(3)5-7-16;1-14(2)17-12-10-16(11-13-17)9-8-15-6-4-3-5-7-15;1-13(2)15-9-6-14(7-10-15)8-11-16-5-3-4-12-17-16;1-11(2)12-3-5-13(6-4-12)14-7-8-15-16(9-14)18-10-17-15;1-12(2)14-8-6-7-13(11-14)9-10-15(17)18-16(3,4)5;1-12(2)14-9-7-6-8-13(14)10-11-15(17)18-16(3,4)5;1-11(2)14-7-4-13(5-8-14)6-9-15-12(3)16-10-17-15;1-10(2)12-4-6-13(7-5-12)15-9-8-14(17-15)11(3)16;1-10(2)12-5-7-13(8-6-12)14-9-4-11(3)15-14;1-9(2)11-5-3-4-10(8-11)6-7-12(13)14;1-9(2)11-6-4-3-5-10(11)7-8-12(13)14/h4-14H,1-3H3;3-14H,1-2H3;3-13H,1-2H3;3-9,11H,10H2,1-2H3;2*6-12H,1-5H3;4-11H,1-3H3;4-10H,1-3H3;4-10H,1-3H3;2*3-9H,1-2H3,(H,13,14)/b2*9-8+;11-8+;;10-9+;11-10+;9-6+;;;7-6+;8-7+.
What are the key properties of tert-butyl (E)-3-(2-propan-2-ylphenyl)prop-2-enoate;tert-butyl (E)-3-(3-propan-2-ylphenyl)prop-2-enoate;1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]benzene;4-methyl-5-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole;2-methyl-5-(4-propan-2-ylphenyl)thiophene;1-[(E)-2-phenylethenyl]-4-propan-2-ylbenzene;5-(4-propan-2-ylphenyl)-1,3-benzodioxole;2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridine;(E)-3-(2-propan-2-ylphenyl)prop-2-enoic acid;(E)-3-(3-propan-2-ylphenyl)prop-2-enoic acid;1-[5-(4-propan-2-ylphenyl)thiophen-2-yl]ethanone?
tert-butyl (E)-3-(2-propan-2-ylphenyl)prop-2-enoate;tert-butyl (E)-3-(3-propan-2-ylphenyl)prop-2-enoate;1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]benzene;4-methyl-5-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole;2-methyl-5-(4-propan-2-ylphenyl)thiophene;1-[(E)-2-phenylethenyl]-4-propan-2-ylbenzene;5-(4-propan-2-ylphenyl)-1,3-benzodioxole;2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridine;(E)-3-(2-propan-2-ylphenyl)prop-2-enoic acid;(E)-3-(3-propan-2-ylphenyl)prop-2-enoic acid;1-[5-(4-propan-2-ylphenyl)thiophen-2-yl]ethanone has a molecular weight of 2499.58 g/mol, XLogP of 47.33, 31 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(2-propan-2-ylphenyl)prop-2-enoate;tert-butyl (E)-3-(3-propan-2-ylphenyl)prop-2-enoate;1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]benzene;4-methyl-5-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole;2-methyl-5-(4-propan-2-ylphenyl)thiophene;1-[(E)-2-phenylethenyl]-4-propan-2-ylbenzene;5-(4-propan-2-ylphenyl)-1,3-benzodioxole;2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridine;(E)-3-(2-propan-2-ylphenyl)prop-2-enoic acid;(E)-3-(3-propan-2-ylphenyl)prop-2-enoic acid;1-[5-(4-propan-2-ylphenyl)thiophen-2-yl]ethanone is sourced from PubChem (CID 159396620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).