4-[1-adamantyl-(4-hexoxybenzoyl)amino]benzoic acid

C30H37NO4 — CID 67591658

IUPAC4-[1-adamantyl-(4-hexoxybenzoyl)amino]benzoic acid
SMILESCCCCCCOc1ccc(C(=O)N(c2ccc(C(=O)O)cc2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C30H37NO4/c1-2-3-4-5-14-35-27-12-8-24(9-13-27)28(32)31(26-10-6-25(7-11-26)29(33)34)30-18-21-15-22(19-30)17-23(16-21)20-30/h6-13,21-23H,2-5,14-20H2,1H3,(H,33,34)
InChIKeyHOMLJUNRVQZTGX-UHFFFAOYSA-N
MW475.63 g/mol
LogP6.96
Rot. Bonds10

About 4-[1-adamantyl-(4-hexoxybenzoyl)amino]benzoic acid

4-[1-adamantyl-(4-hexoxybenzoyl)amino]benzoic acid (PubChem CID 67591658) has the molecular formula C30H37NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is 4-[1-adamantyl-(4-hexoxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[1-adamantyl-(4-hexoxybenzoyl)amino]benzoic acid
PubChem CID67591658
Molecular FormulaC30H37NO4
Molecular Weight475.63 g/mol
Exact Mass475.27
IUPAC Name4-[1-adamantyl-(4-hexoxybenzoyl)amino]benzoic acid
SMILESCCCCCCOc1ccc(C(=O)N(c2ccc(C(=O)O)cc2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C30H37NO4/c1-2-3-4-5-14-35-27-12-8-24(9-13-27)28(32)31(26-10-6-25(7-11-26)29(33)34)30-18-21-15-22(19-30)17-23(16-21)20-30/h6-13,21-23H,2-5,14-20H2,1H3,(H,33,34)
InChIKeyHOMLJUNRVQZTGX-UHFFFAOYSA-N
XLogP6.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-[(4-tert-butylbenzoyl)-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]benzoic acid
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4-[2-(4-hexoxyphenyl)-2,3-dihydrothiophen-5-yl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[1-adamantyl-(4-hexoxybenzoyl)amino]benzoic acid?
The IUPAC name of 4-[1-adamantyl-(4-hexoxybenzoyl)amino]benzoic acid (CID 67591658) is 4-[1-adamantyl-(4-hexoxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 4-[1-adamantyl-(4-hexoxybenzoyl)amino]benzoic acid?
The canonical SMILES for 4-[1-adamantyl-(4-hexoxybenzoyl)amino]benzoic acid is CCCCCCOc1ccc(C(=O)N(c2ccc(C(=O)O)cc2)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 4-[1-adamantyl-(4-hexoxybenzoyl)amino]benzoic acid?
The InChIKey is HOMLJUNRVQZTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO4/c1-2-3-4-5-14-35-27-12-8-24(9-13-27)28(32)31(26-10-6-25(7-11-26)29(33)34)30-18-21-15-22(19-30)17-23(16-21)20-30/h6-13,21-23H,2-5,14-20H2,1H3,(H,33,34).
What are the key properties of 4-[1-adamantyl-(4-hexoxybenzoyl)amino]benzoic acid?
4-[1-adamantyl-(4-hexoxybenzoyl)amino]benzoic acid has a molecular weight of 475.63 g/mol, XLogP of 6.96, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-adamantyl-(4-hexoxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 67591658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).