4-[4-[(E)-2-(4-methoxy-2,3,6-trimethylphenyl)ethenyl]phenyl]benzoic acid

C25H24O3 — CID 84820412

IUPAC4-[4-[(E)-2-(4-methoxy-2,3,6-trimethylphenyl)ethenyl]phenyl]benzoic acid
SMILESCOc1cc(C)c(/C=C/c2ccc(-c3ccc(C(=O)O)cc3)cc2)c(C)c1C
InChIInChI=1S/C25H24O3/c1-16-15-24(28-4)18(3)17(2)23(16)14-7-19-5-8-20(9-6-19)21-10-12-22(13-11-21)25(26)27/h5-15H,1-4H3,(H,26,27)/b14-7+
InChIKeyFKUYDPZMQAWVIO-VGOFMYFVSA-N
MW372.46 g/mol
LogP6.16
Rot. Bonds5

About 4-[4-[(E)-2-(4-methoxy-2,3,6-trimethylphenyl)ethenyl]phenyl]benzoic acid

4-[4-[(E)-2-(4-methoxy-2,3,6-trimethylphenyl)ethenyl]phenyl]benzoic acid (PubChem CID 84820412) has the molecular formula C25H24O3 and a molecular weight of 372.46 g/mol. Its IUPAC name is 4-[4-[(E)-2-(4-methoxy-2,3,6-trimethylphenyl)ethenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(E)-2-(4-methoxy-2,3,6-trimethylphenyl)ethenyl]phenyl]benzoic acid
PubChem CID84820412
Molecular FormulaC25H24O3
Molecular Weight372.46 g/mol
Exact Mass372.17
IUPAC Name4-[4-[(E)-2-(4-methoxy-2,3,6-trimethylphenyl)ethenyl]phenyl]benzoic acid
SMILESCOc1cc(C)c(/C=C/c2ccc(-c3ccc(C(=O)O)cc3)cc2)c(C)c1C
InChIInChI=1S/C25H24O3/c1-16-15-24(28-4)18(3)17(2)23(16)14-7-19-5-8-20(9-6-19)21-10-12-22(13-11-21)25(26)27/h5-15H,1-4H3,(H,26,27)/b14-7+
InChIKeyFKUYDPZMQAWVIO-VGOFMYFVSA-N
XLogP6.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.46
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184
4-[4-(3,4,5-trimethoxyphenyl)phenyl]benzoic acid
CID 11439916
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid
CID 15511507
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
7-(4-methoxy-2,3,6-trimethylphenyl)-5-methylhepta-2,4,6-trienoic acid
CID 54388064
4-[(E)-2-(8-methoxy-4-oxochromen-2-yl)ethenyl]benzoic acid
CID 21425815
(E)-2-fluoro-3-(4-methoxy-2,3,6-trimethylphenyl)prop-2-enoic acid
CID 20508469
4-[2-(4-carboxyphenyl)ethenyl]benzoic acid;methyl dihydrogen phosphate
CID 67852899
4-[3-(3,4,5-trimethoxyphenyl)phenyl]benzoic acid
CID 11462658
4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
CID 10020239
3-methoxy-5-methyl-4-[(Z)-prop-1-enyl]benzoic acid
CID 126606923

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-(4-methoxy-2,3,6-trimethylphenyl)ethenyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[(E)-2-(4-methoxy-2,3,6-trimethylphenyl)ethenyl]phenyl]benzoic acid (CID 84820412) is 4-[4-[(E)-2-(4-methoxy-2,3,6-trimethylphenyl)ethenyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(E)-2-(4-methoxy-2,3,6-trimethylphenyl)ethenyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[(E)-2-(4-methoxy-2,3,6-trimethylphenyl)ethenyl]phenyl]benzoic acid is COc1cc(C)c(/C=C/c2ccc(-c3ccc(C(=O)O)cc3)cc2)c(C)c1C.
What is the InChIKey of 4-[4-[(E)-2-(4-methoxy-2,3,6-trimethylphenyl)ethenyl]phenyl]benzoic acid?
The InChIKey is FKUYDPZMQAWVIO-VGOFMYFVSA-N. The full InChI is InChI=1S/C25H24O3/c1-16-15-24(28-4)18(3)17(2)23(16)14-7-19-5-8-20(9-6-19)21-10-12-22(13-11-21)25(26)27/h5-15H,1-4H3,(H,26,27)/b14-7+.
What are the key properties of 4-[4-[(E)-2-(4-methoxy-2,3,6-trimethylphenyl)ethenyl]phenyl]benzoic acid?
4-[4-[(E)-2-(4-methoxy-2,3,6-trimethylphenyl)ethenyl]phenyl]benzoic acid has a molecular weight of 372.46 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-(4-methoxy-2,3,6-trimethylphenyl)ethenyl]phenyl]benzoic acid is sourced from PubChem (CID 84820412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).