5-[(1Z)-buta-1,3-dienyl]-2-[[2-[3-(4-cyclopropylphenyl)phenyl]acetyl]amino]-4-methylbenzoic acid

C29H27NO3 — CID 146658536

IUPAC5-[(1Z)-buta-1,3-dienyl]-2-[[2-[3-(4-cyclopropylphenyl)phenyl]acetyl]amino]-4-methylbenzoic acid
SMILESC=C/C=C\c1cc(C(=O)O)c(NC(=O)Cc2cccc(-c3ccc(C4CC4)cc3)c2)cc1C
InChIInChI=1S/C29H27NO3/c1-3-4-7-24-18-26(29(32)33)27(15-19(24)2)30-28(31)17-20-6-5-8-25(16-20)23-13-11-22(12-14-23)21-9-10-21/h3-8,11-16,18,21H,1,9-10,17H2,2H3,(H,30,31)(H,32,33)/b7-4-
InChIKeySZVXUSWXTUATHP-DAXSKMNVSA-N
MW437.54 g/mol
LogP6.62
Rot. Bonds8

About 5-[(1Z)-buta-1,3-dienyl]-2-[[2-[3-(4-cyclopropylphenyl)phenyl]acetyl]amino]-4-methylbenzoic acid

5-[(1Z)-buta-1,3-dienyl]-2-[[2-[3-(4-cyclopropylphenyl)phenyl]acetyl]amino]-4-methylbenzoic acid (PubChem CID 146658536) has the molecular formula C29H27NO3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 5-[(1Z)-buta-1,3-dienyl]-2-[[2-[3-(4-cyclopropylphenyl)phenyl]acetyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name5-[(1Z)-buta-1,3-dienyl]-2-[[2-[3-(4-cyclopropylphenyl)phenyl]acetyl]amino]-4-methylbenzoic acid
PubChem CID146658536
Molecular FormulaC29H27NO3
Molecular Weight437.54 g/mol
Exact Mass437.20
IUPAC Name5-[(1Z)-buta-1,3-dienyl]-2-[[2-[3-(4-cyclopropylphenyl)phenyl]acetyl]amino]-4-methylbenzoic acid
SMILESC=C/C=C\c1cc(C(=O)O)c(NC(=O)Cc2cccc(-c3ccc(C4CC4)cc3)c2)cc1C
InChIInChI=1S/C29H27NO3/c1-3-4-7-24-18-26(29(32)33)27(15-19(24)2)30-28(31)17-20-6-5-8-25(16-20)23-13-11-22(12-14-23)21-9-10-21/h3-8,11-16,18,21H,1,9-10,17H2,2H3,(H,30,31)(H,32,33)/b7-4-
InChIKeySZVXUSWXTUATHP-DAXSKMNVSA-N
XLogP6.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-2-[[2-[3-(4-cyclopropylphenyl)phenyl]acetyl]amino]-4-methylbenzoic acid?
The IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-2-[[2-[3-(4-cyclopropylphenyl)phenyl]acetyl]amino]-4-methylbenzoic acid (CID 146658536) is 5-[(1Z)-buta-1,3-dienyl]-2-[[2-[3-(4-cyclopropylphenyl)phenyl]acetyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 5-[(1Z)-buta-1,3-dienyl]-2-[[2-[3-(4-cyclopropylphenyl)phenyl]acetyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 5-[(1Z)-buta-1,3-dienyl]-2-[[2-[3-(4-cyclopropylphenyl)phenyl]acetyl]amino]-4-methylbenzoic acid is C=C/C=C\c1cc(C(=O)O)c(NC(=O)Cc2cccc(-c3ccc(C4CC4)cc3)c2)cc1C.
What is the InChIKey of 5-[(1Z)-buta-1,3-dienyl]-2-[[2-[3-(4-cyclopropylphenyl)phenyl]acetyl]amino]-4-methylbenzoic acid?
The InChIKey is SZVXUSWXTUATHP-DAXSKMNVSA-N. The full InChI is InChI=1S/C29H27NO3/c1-3-4-7-24-18-26(29(32)33)27(15-19(24)2)30-28(31)17-20-6-5-8-25(16-20)23-13-11-22(12-14-23)21-9-10-21/h3-8,11-16,18,21H,1,9-10,17H2,2H3,(H,30,31)(H,32,33)/b7-4-.
What are the key properties of 5-[(1Z)-buta-1,3-dienyl]-2-[[2-[3-(4-cyclopropylphenyl)phenyl]acetyl]amino]-4-methylbenzoic acid?
5-[(1Z)-buta-1,3-dienyl]-2-[[2-[3-(4-cyclopropylphenyl)phenyl]acetyl]amino]-4-methylbenzoic acid has a molecular weight of 437.54 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-buta-1,3-dienyl]-2-[[2-[3-(4-cyclopropylphenyl)phenyl]acetyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 146658536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).