2-[(3-heptoxybenzoyl)amino]benzoic acid

C21H25NO4 — CID 91970409

IUPAC2-[(3-heptoxybenzoyl)amino]benzoic acid
SMILESCCCCCCCOc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C21H25NO4/c1-2-3-4-5-8-14-26-17-11-9-10-16(15-17)20(23)22-19-13-7-6-12-18(19)21(24)25/h6-7,9-13,15H,2-5,8,14H2,1H3,(H,22,23)(H,24,25)
InChIKeyOWRPXSMMKFZDIR-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.99
Rot. Bonds10

About 2-[(3-heptoxybenzoyl)amino]benzoic acid

2-[(3-heptoxybenzoyl)amino]benzoic acid (PubChem CID 91970409) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-[(3-heptoxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(3-heptoxybenzoyl)amino]benzoic acid
PubChem CID91970409
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name2-[(3-heptoxybenzoyl)amino]benzoic acid
SMILESCCCCCCCOc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C21H25NO4/c1-2-3-4-5-8-14-26-17-11-9-10-16(15-17)20(23)22-19-13-7-6-12-18(19)21(24)25/h6-7,9-13,15H,2-5,8,14H2,1H3,(H,22,23)(H,24,25)
InChIKeyOWRPXSMMKFZDIR-UHFFFAOYSA-N
XLogP4.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[(3-heptoxybenzoyl)amino]benzoic acid?
The IUPAC name of 2-[(3-heptoxybenzoyl)amino]benzoic acid (CID 91970409) is 2-[(3-heptoxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 2-[(3-heptoxybenzoyl)amino]benzoic acid?
The canonical SMILES for 2-[(3-heptoxybenzoyl)amino]benzoic acid is CCCCCCCOc1cccc(C(=O)Nc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[(3-heptoxybenzoyl)amino]benzoic acid?
The InChIKey is OWRPXSMMKFZDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-2-3-4-5-8-14-26-17-11-9-10-16(15-17)20(23)22-19-13-7-6-12-18(19)21(24)25/h6-7,9-13,15H,2-5,8,14H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[(3-heptoxybenzoyl)amino]benzoic acid?
2-[(3-heptoxybenzoyl)amino]benzoic acid has a molecular weight of 355.43 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-heptoxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 91970409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).