5-bromo-2-[(3-octoxybenzoyl)amino]benzoic acid

C22H26BrNO4 — CID 91970408

IUPAC5-bromo-2-[(3-octoxybenzoyl)amino]benzoic acid
SMILESCCCCCCCCOc1cccc(C(=O)Nc2ccc(Br)cc2C(=O)O)c1
InChIInChI=1S/C22H26BrNO4/c1-2-3-4-5-6-7-13-28-18-10-8-9-16(14-18)21(25)24-20-12-11-17(23)15-19(20)22(26)27/h8-12,14-15H,2-7,13H2,1H3,(H,24,25)(H,26,27)
InChIKeyQRCQCCOZNYPESM-UHFFFAOYSA-N
MW448.36 g/mol
LogP6.14
Rot. Bonds11

About 5-bromo-2-[(3-octoxybenzoyl)amino]benzoic acid

5-bromo-2-[(3-octoxybenzoyl)amino]benzoic acid (PubChem CID 91970408) has the molecular formula C22H26BrNO4 and a molecular weight of 448.36 g/mol. Its IUPAC name is 5-bromo-2-[(3-octoxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(3-octoxybenzoyl)amino]benzoic acid
PubChem CID91970408
Molecular FormulaC22H26BrNO4
Molecular Weight448.36 g/mol
Exact Mass447.10
IUPAC Name5-bromo-2-[(3-octoxybenzoyl)amino]benzoic acid
SMILESCCCCCCCCOc1cccc(C(=O)Nc2ccc(Br)cc2C(=O)O)c1
InChIInChI=1S/C22H26BrNO4/c1-2-3-4-5-6-7-13-28-18-10-8-9-16(14-18)21(25)24-20-12-11-17(23)15-19(20)22(26)27/h8-12,14-15H,2-7,13H2,1H3,(H,24,25)(H,26,27)
InChIKeyQRCQCCOZNYPESM-UHFFFAOYSA-N
XLogP6.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 56.14
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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Related Compounds

Asengeprast
CID 23648966
2-[3-[4-(3-Methoxyphenyl)phenyl]propanoylamino]benzoic acid
CID 11646494
2-[(4-Ethoxybenzoyl)amino]benzoic acid
CID 590977
(3-Phenoxybenzoylamino)benzoic acid deriv., 24e
CID 11304773
(3-Phenoxybenzoylamino)benzoic acid deriv., 24h
CID 11316956
2-[[(3E,5Z)-4-octoxyhepta-3,5-dienoyl]amino]-5-(trifluoromethoxy)benzoic acid
CID 91970407
4,5-Difluoro-2-[(3-octoxybenzoyl)amino]benzoic acid
CID 91970415
5-Fluoro-2-[(2-fluoro-5-octoxybenzoyl)amino]benzoic acid
CID 91970416
5-Nitro-2-[(3-octoxybenzoyl)amino]benzoic acid
CID 90213209
5-(Acetyloxy)-2-{[(4-methoxyphenyl)acetyl]amino}benzoic acid
CID 889613
3-(4-Bromo-benzyl)-N-(4-ethoxy-phenyl)-succinamic acid
CID 2850941
5-Bromo-2-[(2-naphthalen-2-yloxyacetyl)amino]benzoic acid
CID 1342578

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-octoxybenzoyl)amino]benzoic acid?
The IUPAC name of 5-bromo-2-[(3-octoxybenzoyl)amino]benzoic acid (CID 91970408) is 5-bromo-2-[(3-octoxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(3-octoxybenzoyl)amino]benzoic acid?
The canonical SMILES for 5-bromo-2-[(3-octoxybenzoyl)amino]benzoic acid is CCCCCCCCOc1cccc(C(=O)Nc2ccc(Br)cc2C(=O)O)c1.
What is the InChIKey of 5-bromo-2-[(3-octoxybenzoyl)amino]benzoic acid?
The InChIKey is QRCQCCOZNYPESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO4/c1-2-3-4-5-6-7-13-28-18-10-8-9-16(14-18)21(25)24-20-12-11-17(23)15-19(20)22(26)27/h8-12,14-15H,2-7,13H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 5-bromo-2-[(3-octoxybenzoyl)amino]benzoic acid?
5-bromo-2-[(3-octoxybenzoyl)amino]benzoic acid has a molecular weight of 448.36 g/mol, XLogP of 6.14, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-octoxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 91970408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).