5-[(4-heptylphenyl)methyl-(3-methoxybenzoyl)amino]-2-hydroxybenzoic acid

C29H33NO5 — CID 74221915

IUPAC5-[(4-heptylphenyl)methyl-(3-methoxybenzoyl)amino]-2-hydroxybenzoic acid
SMILESCCCCCCCc1ccc(CN(C(=O)c2cccc(OC)c2)c2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C29H33NO5/c1-3-4-5-6-7-9-21-12-14-22(15-13-21)20-30(24-16-17-27(31)26(19-24)29(33)34)28(32)23-10-8-11-25(18-23)35-2/h8,10-19,31H,3-7,9,20H2,1-2H3,(H,33,34)
InChIKeyKMPPEYRCQGRKNP-UHFFFAOYSA-N
MW475.59 g/mol
LogP6.46
Rot. Bonds12

About 5-[(4-heptylphenyl)methyl-(3-methoxybenzoyl)amino]-2-hydroxybenzoic acid

5-[(4-heptylphenyl)methyl-(3-methoxybenzoyl)amino]-2-hydroxybenzoic acid (PubChem CID 74221915) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is 5-[(4-heptylphenyl)methyl-(3-methoxybenzoyl)amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(4-heptylphenyl)methyl-(3-methoxybenzoyl)amino]-2-hydroxybenzoic acid
PubChem CID74221915
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Name5-[(4-heptylphenyl)methyl-(3-methoxybenzoyl)amino]-2-hydroxybenzoic acid
SMILESCCCCCCCc1ccc(CN(C(=O)c2cccc(OC)c2)c2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C29H33NO5/c1-3-4-5-6-7-9-21-12-14-22(15-13-21)20-30(24-16-17-27(31)26(19-24)29(33)34)28(32)23-10-8-11-25(18-23)35-2/h8,10-19,31H,3-7,9,20H2,1-2H3,(H,33,34)
InChIKeyKMPPEYRCQGRKNP-UHFFFAOYSA-N
XLogP6.46
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-heptylphenyl)methyl-(3-methoxybenzoyl)amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(4-heptylphenyl)methyl-(3-methoxybenzoyl)amino]-2-hydroxybenzoic acid (CID 74221915) is 5-[(4-heptylphenyl)methyl-(3-methoxybenzoyl)amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(4-heptylphenyl)methyl-(3-methoxybenzoyl)amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(4-heptylphenyl)methyl-(3-methoxybenzoyl)amino]-2-hydroxybenzoic acid is CCCCCCCc1ccc(CN(C(=O)c2cccc(OC)c2)c2ccc(O)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[(4-heptylphenyl)methyl-(3-methoxybenzoyl)amino]-2-hydroxybenzoic acid?
The InChIKey is KMPPEYRCQGRKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5/c1-3-4-5-6-7-9-21-12-14-22(15-13-21)20-30(24-16-17-27(31)26(19-24)29(33)34)28(32)23-10-8-11-25(18-23)35-2/h8,10-19,31H,3-7,9,20H2,1-2H3,(H,33,34).
What are the key properties of 5-[(4-heptylphenyl)methyl-(3-methoxybenzoyl)amino]-2-hydroxybenzoic acid?
5-[(4-heptylphenyl)methyl-(3-methoxybenzoyl)amino]-2-hydroxybenzoic acid has a molecular weight of 475.59 g/mol, XLogP of 6.46, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-heptylphenyl)methyl-(3-methoxybenzoyl)amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 74221915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).