(E)-3-[4-methoxy-3-(2-methylphenyl)phenyl]but-2-enoic acid

C18H18O3 — CID 82544129

IUPAC(E)-3-[4-methoxy-3-(2-methylphenyl)phenyl]but-2-enoic acid
SMILESCOc1ccc(/C(C)=C/C(=O)O)cc1-c1ccccc1C
InChIInChI=1S/C18H18O3/c1-12-6-4-5-7-15(12)16-11-14(8-9-17(16)21-3)13(2)10-18(19)20/h4-11H,1-3H3,(H,19,20)/b13-10+
InChIKeyXJDHZKAYCLZNQF-JLHYYAGUSA-N
MW282.34 g/mol
LogP4.16
Rot. Bonds4

About (E)-3-[4-methoxy-3-(2-methylphenyl)phenyl]but-2-enoic acid

(E)-3-[4-methoxy-3-(2-methylphenyl)phenyl]but-2-enoic acid (PubChem CID 82544129) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-(2-methylphenyl)phenyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-(2-methylphenyl)phenyl]but-2-enoic acid
PubChem CID82544129
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name(E)-3-[4-methoxy-3-(2-methylphenyl)phenyl]but-2-enoic acid
SMILESCOc1ccc(/C(C)=C/C(=O)O)cc1-c1ccccc1C
InChIInChI=1S/C18H18O3/c1-12-6-4-5-7-15(12)16-11-14(8-9-17(16)21-3)13(2)10-18(19)20/h4-11H,1-3H3,(H,19,20)/b13-10+
InChIKeyXJDHZKAYCLZNQF-JLHYYAGUSA-N
XLogP4.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methoxyphenyl]benzoic acid
CID 110447068
(E)-3-[4-(2-methoxyphenyl)phenyl]but-2-enoic acid
CID 82092538
(E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid
CID 82049439
1-[3-(2-chlorophenyl)-4-methoxyphenyl]ethanone
CID 82541177
(E)-3-[4-(2,3-dimethylphenyl)phenyl]but-2-enoic acid
CID 82092013
3-(2,3-difluoro-4-methylphenyl)-4-methoxybenzoic acid
CID 107513998
(Z)-2-(4-methoxy-3-methylphenyl)but-2-enedioic acid
CID 82116687
3-[3,4-bis(difluoromethoxy)phenyl]but-2-enoic acid
CID 66604449
3-methoxy-N,N-dimethyl-4-(2-methylphenyl)benzamide
CID 144693423
1-[4-fluoro-3-(2-methoxyphenyl)-5-methylphenyl]ethanone
CID 118330428
methyl (E)-3-[3-(2-methoxyphenyl)phenyl]but-2-enoate
CID 82543553
(E)-3-[3-(3,4-difluorophenyl)-4,5-dimethoxyphenyl]but-2-enoic acid
CID 110447040

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-(2-methylphenyl)phenyl]but-2-enoic acid?
The IUPAC name of (E)-3-[4-methoxy-3-(2-methylphenyl)phenyl]but-2-enoic acid (CID 82544129) is (E)-3-[4-methoxy-3-(2-methylphenyl)phenyl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[4-methoxy-3-(2-methylphenyl)phenyl]but-2-enoic acid?
The canonical SMILES for (E)-3-[4-methoxy-3-(2-methylphenyl)phenyl]but-2-enoic acid is COc1ccc(/C(C)=C/C(=O)O)cc1-c1ccccc1C.
What is the InChIKey of (E)-3-[4-methoxy-3-(2-methylphenyl)phenyl]but-2-enoic acid?
The InChIKey is XJDHZKAYCLZNQF-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H18O3/c1-12-6-4-5-7-15(12)16-11-14(8-9-17(16)21-3)13(2)10-18(19)20/h4-11H,1-3H3,(H,19,20)/b13-10+.
What are the key properties of (E)-3-[4-methoxy-3-(2-methylphenyl)phenyl]but-2-enoic acid?
(E)-3-[4-methoxy-3-(2-methylphenyl)phenyl]but-2-enoic acid has a molecular weight of 282.34 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-(2-methylphenyl)phenyl]but-2-enoic acid is sourced from PubChem (CID 82544129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).