4-[4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid

C25H20O3 — CID 54373356

IUPAC4-[4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid
SMILESCOc1cccc(-c2ccc(C)cc2)c1C=CC#Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H20O3/c1-18-10-14-20(15-11-18)22-8-5-9-24(28-2)23(22)7-4-3-6-19-12-16-21(17-13-19)25(26)27/h4-5,7-17H,1-2H3,(H,26,27)
InChIKeyUUTXONAFITYUIL-UHFFFAOYSA-N
MW368.43 g/mol
LogP5.43
Rot. Bonds4

About 4-[4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid

4-[4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid (PubChem CID 54373356) has the molecular formula C25H20O3 and a molecular weight of 368.43 g/mol. Its IUPAC name is 4-[4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid
PubChem CID54373356
Molecular FormulaC25H20O3
Molecular Weight368.43 g/mol
Exact Mass368.14
IUPAC Name4-[4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid
SMILESCOc1cccc(-c2ccc(C)cc2)c1C=CC#Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H20O3/c1-18-10-14-20(15-11-18)22-8-5-9-24(28-2)23(22)7-4-3-6-19-12-16-21(17-13-19)25(26)27/h4-5,7-17H,1-2H3,(H,26,27)
InChIKeyUUTXONAFITYUIL-UHFFFAOYSA-N
XLogP5.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.43
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(E)-4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate
CID 22125868
4-[4-[2-(3-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid
CID 54179556
ethyl (E)-3-(2-methoxy-6-phenylphenyl)prop-2-enoate
CID 102081965
4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid
CID 102265510
4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoic acid
CID 54458635
2-[4-[2-[2-[2-[4-(2-carboxyphenyl)phenyl]ethynyl]-4,5-dimethoxyphenyl]ethynyl]phenyl]benzoic acid
CID 24776888
indigane;4-methylbenzoic acid
CID 173230327
methyl 4-[4-[2-(3-methoxyphenyl)phenyl]but-3-en-1-ynyl]benzoate
CID 54210249
methyl 5-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-2-carboxylate
CID 22125784
4-[2-(3-acetyl-4-methoxyphenyl)ethynyl]benzoic acid
CID 15461922
methyl 4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoate
CID 54445065
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid?
The IUPAC name of 4-[4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid (CID 54373356) is 4-[4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid.
What is the SMILES notation for 4-[4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid?
The canonical SMILES for 4-[4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid is COc1cccc(-c2ccc(C)cc2)c1C=CC#Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid?
The InChIKey is UUTXONAFITYUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O3/c1-18-10-14-20(15-11-18)22-8-5-9-24(28-2)23(22)7-4-3-6-19-12-16-21(17-13-19)25(26)27/h4-5,7-17H,1-2H3,(H,26,27).
What are the key properties of 4-[4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid?
4-[4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid has a molecular weight of 368.43 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid is sourced from PubChem (CID 54373356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).