(E)-2-methyl-3-(4-phenylmethoxycarbonylphenyl)prop-2-enoic acid

C18H16O4 — CID 10447264

IUPAC(E)-2-methyl-3-(4-phenylmethoxycarbonylphenyl)prop-2-enoic acid
SMILESC/C(=C\c1ccc(C(=O)OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H16O4/c1-13(17(19)20)11-14-7-9-16(10-8-14)18(21)22-12-15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,19,20)/b13-11+
InChIKeyIKSIGUDIKJASBG-ACCUITESSA-N
MW296.32 g/mol
LogP3.53
Rot. Bonds5

About (E)-2-methyl-3-(4-phenylmethoxycarbonylphenyl)prop-2-enoic acid

(E)-2-methyl-3-(4-phenylmethoxycarbonylphenyl)prop-2-enoic acid (PubChem CID 10447264) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is (E)-2-methyl-3-(4-phenylmethoxycarbonylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-(4-phenylmethoxycarbonylphenyl)prop-2-enoic acid
PubChem CID10447264
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name(E)-2-methyl-3-(4-phenylmethoxycarbonylphenyl)prop-2-enoic acid
SMILESC/C(=C\c1ccc(C(=O)OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H16O4/c1-13(17(19)20)11-14-7-9-16(10-8-14)18(21)22-12-15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,19,20)/b13-11+
InChIKeyIKSIGUDIKJASBG-ACCUITESSA-N
XLogP3.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 54385899
benzyl 4-[(E)-2-bromoethenyl]benzoate
CID 102410542
benzyl 4-acetylbenzoate
CID 590101
benzyl benzoate
CID 2345
benzyl acetate;benzyl benzoate
CID 158805672
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-bromobenzoate
CID 603177
benzyl 4-[(E)-3-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate
CID 10766526
benzyl 3-(4-bromophenyl)-2-methylprop-2-enoate
CID 174954080
ethyl 4-(2-phenyl-1-phenylmethoxyethenyl)benzoate
CID 67768490
benzyl 4-acetyloxybenzoate
CID 734064
methyl 4-(2-phenyl-1-phenylmethoxyethenyl)benzoate
CID 67768380

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(4-phenylmethoxycarbonylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-(4-phenylmethoxycarbonylphenyl)prop-2-enoic acid (CID 10447264) is (E)-2-methyl-3-(4-phenylmethoxycarbonylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-(4-phenylmethoxycarbonylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-(4-phenylmethoxycarbonylphenyl)prop-2-enoic acid is C/C(=C\c1ccc(C(=O)OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-(4-phenylmethoxycarbonylphenyl)prop-2-enoic acid?
The InChIKey is IKSIGUDIKJASBG-ACCUITESSA-N. The full InChI is InChI=1S/C18H16O4/c1-13(17(19)20)11-14-7-9-16(10-8-14)18(21)22-12-15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,19,20)/b13-11+.
What are the key properties of (E)-2-methyl-3-(4-phenylmethoxycarbonylphenyl)prop-2-enoic acid?
(E)-2-methyl-3-(4-phenylmethoxycarbonylphenyl)prop-2-enoic acid has a molecular weight of 296.32 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(4-phenylmethoxycarbonylphenyl)prop-2-enoic acid is sourced from PubChem (CID 10447264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).