benzyl 2-phenylprop-2-enoate;ethyl 2-(4-methylphenyl)prop-2-enoate;ethyl 2-phenylprop-2-enoate;methane;methyl 2-phenylprop-2-enoate

C50H54O8 — CID 160594780

IUPACbenzyl 2-phenylprop-2-enoate;ethyl 2-(4-methylphenyl)prop-2-enoate;ethyl 2-phenylprop-2-enoate;methane;methyl 2-phenylprop-2-enoate
SMILESC.C=C(C(=O)OC)c1ccccc1.C=C(C(=O)OCC)c1ccc(C)cc1.C=C(C(=O)OCC)c1ccccc1.C=C(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H14O2.C12H14O2.C11H12O2.C10H10O2.CH4/c1-13(15-10-6-3-7-11-15)16(17)18-12-14-8-4-2-5-9-14;1-4-14-12(13)10(3)11-7-5-9(2)6-8-11;1-3-13-11(12)9(2)10-7-5-4-6-8-10;1-8(10(11)12-2)9-6-4-3-5-7-9;/h2-11H,1,12H2;5-8H,3-4H2,1-2H3;4-8H,2-3H2,1H3;3-7H,1H2,2H3;1H4
InChIKeyRDMGUCCEKNDSJX-UHFFFAOYSA-N
MW782.97 g/mol
LogP10.79
Rot. Bonds12

About benzyl 2-phenylprop-2-enoate;ethyl 2-(4-methylphenyl)prop-2-enoate;ethyl 2-phenylprop-2-enoate;methane;methyl 2-phenylprop-2-enoate

benzyl 2-phenylprop-2-enoate;ethyl 2-(4-methylphenyl)prop-2-enoate;ethyl 2-phenylprop-2-enoate;methane;methyl 2-phenylprop-2-enoate (PubChem CID 160594780) has the molecular formula C50H54O8 and a molecular weight of 782.97 g/mol. Its IUPAC name is benzyl 2-phenylprop-2-enoate;ethyl 2-(4-methylphenyl)prop-2-enoate;ethyl 2-phenylprop-2-enoate;methane;methyl 2-phenylprop-2-enoate.

Molecular Properties

Compound Namebenzyl 2-phenylprop-2-enoate;ethyl 2-(4-methylphenyl)prop-2-enoate;ethyl 2-phenylprop-2-enoate;methane;methyl 2-phenylprop-2-enoate
PubChem CID160594780
Molecular FormulaC50H54O8
Molecular Weight782.97 g/mol
Exact Mass782.38
IUPAC Namebenzyl 2-phenylprop-2-enoate;ethyl 2-(4-methylphenyl)prop-2-enoate;ethyl 2-phenylprop-2-enoate;methane;methyl 2-phenylprop-2-enoate
SMILESC.C=C(C(=O)OC)c1ccccc1.C=C(C(=O)OCC)c1ccc(C)cc1.C=C(C(=O)OCC)c1ccccc1.C=C(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H14O2.C12H14O2.C11H12O2.C10H10O2.CH4/c1-13(15-10-6-3-7-11-15)16(17)18-12-14-8-4-2-5-9-14;1-4-14-12(13)10(3)11-7-5-9(2)6-8-11;1-3-13-11(12)9(2)10-7-5-4-6-8-10;1-8(10(11)12-2)9-6-4-3-5-7-9;/h2-11H,1,12H2;5-8H,3-4H2,1-2H3;4-8H,2-3H2,1H3;3-7H,1H2,2H3;1H4
InChIKeyRDMGUCCEKNDSJX-UHFFFAOYSA-N
XLogP10.79
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.97
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethoxyethane;methyl 2-phenylprop-2-enoate
CID 174753576
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
ethyl 2-phenylprop-2-enoate;2-methylprop-2-enoic acid
CID 70039514
ethyl 2-(3-phenylmethoxyphenyl)prop-2-enoate
CID 69253409
2-benzylprop-2-enoic acid;ethyl acetate;bis(ethyl 2-phenylprop-2-enoate)
CID 174947612
ethyl 2-oxo-2-[2-(1-phenylethenyl)hydrazinyl]acetate
CID 2274410
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
ethyl (Z)-2,3-bis(4-methylphenyl)-3-phenylprop-2-enoate
CID 177397823
benzyl 4-[(4-methylphenyl)diazenyl]benzoate
CID 155439607
benzyl 2-(2-aminopyrimidin-5-yl)prop-2-enoate
CID 174398024
hydroxymethyl 2-phenylprop-2-enoate
CID 174271126
benzyl 2-methylprop-2-enoate;butane
CID 174907722

Frequently Asked Questions

What is the IUPAC name of benzyl 2-phenylprop-2-enoate;ethyl 2-(4-methylphenyl)prop-2-enoate;ethyl 2-phenylprop-2-enoate;methane;methyl 2-phenylprop-2-enoate?
The IUPAC name of benzyl 2-phenylprop-2-enoate;ethyl 2-(4-methylphenyl)prop-2-enoate;ethyl 2-phenylprop-2-enoate;methane;methyl 2-phenylprop-2-enoate (CID 160594780) is benzyl 2-phenylprop-2-enoate;ethyl 2-(4-methylphenyl)prop-2-enoate;ethyl 2-phenylprop-2-enoate;methane;methyl 2-phenylprop-2-enoate.
What is the SMILES notation for benzyl 2-phenylprop-2-enoate;ethyl 2-(4-methylphenyl)prop-2-enoate;ethyl 2-phenylprop-2-enoate;methane;methyl 2-phenylprop-2-enoate?
The canonical SMILES for benzyl 2-phenylprop-2-enoate;ethyl 2-(4-methylphenyl)prop-2-enoate;ethyl 2-phenylprop-2-enoate;methane;methyl 2-phenylprop-2-enoate is C.C=C(C(=O)OC)c1ccccc1.C=C(C(=O)OCC)c1ccc(C)cc1.C=C(C(=O)OCC)c1ccccc1.C=C(C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 2-phenylprop-2-enoate;ethyl 2-(4-methylphenyl)prop-2-enoate;ethyl 2-phenylprop-2-enoate;methane;methyl 2-phenylprop-2-enoate?
The InChIKey is RDMGUCCEKNDSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2.C12H14O2.C11H12O2.C10H10O2.CH4/c1-13(15-10-6-3-7-11-15)16(17)18-12-14-8-4-2-5-9-14;1-4-14-12(13)10(3)11-7-5-9(2)6-8-11;1-3-13-11(12)9(2)10-7-5-4-6-8-10;1-8(10(11)12-2)9-6-4-3-5-7-9;/h2-11H,1,12H2;5-8H,3-4H2,1-2H3;4-8H,2-3H2,1H3;3-7H,1H2,2H3;1H4.
What are the key properties of benzyl 2-phenylprop-2-enoate;ethyl 2-(4-methylphenyl)prop-2-enoate;ethyl 2-phenylprop-2-enoate;methane;methyl 2-phenylprop-2-enoate?
benzyl 2-phenylprop-2-enoate;ethyl 2-(4-methylphenyl)prop-2-enoate;ethyl 2-phenylprop-2-enoate;methane;methyl 2-phenylprop-2-enoate has a molecular weight of 782.97 g/mol, XLogP of 10.79, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-phenylprop-2-enoate;ethyl 2-(4-methylphenyl)prop-2-enoate;ethyl 2-phenylprop-2-enoate;methane;methyl 2-phenylprop-2-enoate is sourced from PubChem (CID 160594780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).