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

C22H26N2O6 — CID 90213209

IUPAC5-nitro-2-[(3-octoxybenzoyl)amino]benzoic acid
SMILESCCCCCCCCOc1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)O)c1
InChIInChI=1S/C22H26N2O6/c1-2-3-4-5-6-7-13-30-18-10-8-9-16(14-18)21(25)23-20-12-11-17(24(28)29)15-19(20)22(26)27/h8-12,14-15H,2-7,13H2,1H3,(H,23,25)(H,26,27)
InChIKeyFSXBEEUDIJCDQI-UHFFFAOYSA-N
MW414.46 g/mol
LogP5.28
Rot. Bonds12

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

5-nitro-2-[(3-octoxybenzoyl)amino]benzoic acid (PubChem CID 90213209) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 5-nitro-2-[(3-octoxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name5-nitro-2-[(3-octoxybenzoyl)amino]benzoic acid
PubChem CID90213209
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name5-nitro-2-[(3-octoxybenzoyl)amino]benzoic acid
SMILESCCCCCCCCOc1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)O)c1
InChIInChI=1S/C22H26N2O6/c1-2-3-4-5-6-7-13-30-18-10-8-9-16(14-18)21(25)23-20-12-11-17(24(28)29)15-19(20)22(26)27/h8-12,14-15H,2-7,13H2,1H3,(H,23,25)(H,26,27)
InChIKeyFSXBEEUDIJCDQI-UHFFFAOYSA-N
XLogP5.28
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-(3-Methoxyphenyl)phenyl]propanoylamino]benzoic acid
CID 11646494
(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-(Acetyloxy)-2-{[(4-methoxyphenyl)acetyl]amino}benzoic acid
CID 889613
3-[(3-methoxybenzoyl)amino]benzoic Acid
CID 719803
2-[3-(4-Methoxyphenyl)propanamido]benzoic acid
CID 890858
1,4-Benzenedicarboxylic acid, 2,5-bis[(4-methoxyphenyl)amino]-
CID 3084837
2-(4-Fluoro-3-phenoxybenzoylamino)benzoic acid
CID 11233439
3-{3-[(2-Carboxyphenyl)carbamoyl]phenoxy}benzoic acid
CID 11291848
2-(3-Phenoxybenzoylamino)benzoic acid
CID 11325072

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[(3-octoxybenzoyl)amino]benzoic acid?
The IUPAC name of 5-nitro-2-[(3-octoxybenzoyl)amino]benzoic acid (CID 90213209) is 5-nitro-2-[(3-octoxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 5-nitro-2-[(3-octoxybenzoyl)amino]benzoic acid?
The canonical SMILES for 5-nitro-2-[(3-octoxybenzoyl)amino]benzoic acid is CCCCCCCCOc1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)O)c1.
What is the InChIKey of 5-nitro-2-[(3-octoxybenzoyl)amino]benzoic acid?
The InChIKey is FSXBEEUDIJCDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-2-3-4-5-6-7-13-30-18-10-8-9-16(14-18)21(25)23-20-12-11-17(24(28)29)15-19(20)22(26)27/h8-12,14-15H,2-7,13H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 5-nitro-2-[(3-octoxybenzoyl)amino]benzoic acid?
5-nitro-2-[(3-octoxybenzoyl)amino]benzoic acid has a molecular weight of 414.46 g/mol, XLogP of 5.28, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(3-octoxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 90213209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).