4-[(E)-4-(4-phenylmethoxycarbonylphenyl)but-1-enyl]benzoic acid

C25H22O4 — CID 21286600

IUPAC4-[(E)-4-(4-phenylmethoxycarbonylphenyl)but-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/CCc2ccc(C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H22O4/c26-24(27)22-14-10-19(11-15-22)6-4-5-7-20-12-16-23(17-13-20)25(28)29-18-21-8-2-1-3-9-21/h1-4,6,8-17H,5,7,18H2,(H,26,27)/b6-4+
InChIKeyAZQQGPMUAVSCFR-GQCTYLIASA-N
MW386.45 g/mol
LogP5.39
Rot. Bonds8

About 4-[(E)-4-(4-phenylmethoxycarbonylphenyl)but-1-enyl]benzoic acid

4-[(E)-4-(4-phenylmethoxycarbonylphenyl)but-1-enyl]benzoic acid (PubChem CID 21286600) has the molecular formula C25H22O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 4-[(E)-4-(4-phenylmethoxycarbonylphenyl)but-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-4-(4-phenylmethoxycarbonylphenyl)but-1-enyl]benzoic acid
PubChem CID21286600
Molecular FormulaC25H22O4
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Name4-[(E)-4-(4-phenylmethoxycarbonylphenyl)but-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/CCc2ccc(C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H22O4/c26-24(27)22-14-10-19(11-15-22)6-4-5-7-20-12-16-23(17-13-20)25(28)29-18-21-8-2-1-3-9-21/h1-4,6,8-17H,5,7,18H2,(H,26,27)/b6-4+
InChIKeyAZQQGPMUAVSCFR-GQCTYLIASA-N
XLogP5.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-[(E)-2-bromoethenyl]benzoate
CID 102410542
benzyl benzoate
CID 2345
(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
CID 50888339
benzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate
CID 170493851
(E)-2-methyl-3-(4-phenylmethoxycarbonylphenyl)prop-2-enoic acid
CID 10447264
benzyl 4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 54385899
4-(4-oxo-4-phenylmethoxybutyl)benzoic acid
CID 101218136
benzyl 4-acetylbenzoate
CID 590101
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-bromobenzoate
CID 603177
benzyl 4-(2-azidoethyl)benzoate
CID 19926180
[(Z)-3-phenylprop-2-enyl] 4-hydroxybenzoate
CID 97380584

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-(4-phenylmethoxycarbonylphenyl)but-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-4-(4-phenylmethoxycarbonylphenyl)but-1-enyl]benzoic acid (CID 21286600) is 4-[(E)-4-(4-phenylmethoxycarbonylphenyl)but-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-4-(4-phenylmethoxycarbonylphenyl)but-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-4-(4-phenylmethoxycarbonylphenyl)but-1-enyl]benzoic acid is O=C(O)c1ccc(/C=C/CCc2ccc(C(=O)OCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[(E)-4-(4-phenylmethoxycarbonylphenyl)but-1-enyl]benzoic acid?
The InChIKey is AZQQGPMUAVSCFR-GQCTYLIASA-N. The full InChI is InChI=1S/C25H22O4/c26-24(27)22-14-10-19(11-15-22)6-4-5-7-20-12-16-23(17-13-20)25(28)29-18-21-8-2-1-3-9-21/h1-4,6,8-17H,5,7,18H2,(H,26,27)/b6-4+.
What are the key properties of 4-[(E)-4-(4-phenylmethoxycarbonylphenyl)but-1-enyl]benzoic acid?
4-[(E)-4-(4-phenylmethoxycarbonylphenyl)but-1-enyl]benzoic acid has a molecular weight of 386.45 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-(4-phenylmethoxycarbonylphenyl)but-1-enyl]benzoic acid is sourced from PubChem (CID 21286600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).