2-nitro-4-[(4-phenylmethoxyphenyl)carbamoyl]benzoic acid

C21H16N2O6 — CID 139779417

IUPAC2-nitro-4-[(4-phenylmethoxyphenyl)carbamoyl]benzoic acid
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H16N2O6/c24-20(15-6-11-18(21(25)26)19(12-15)23(27)28)22-16-7-9-17(10-8-16)29-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,22,24)(H,25,26)
InChIKeyABGBKYCJRFPPNU-UHFFFAOYSA-N
MW392.37 g/mol
LogP4.12
Rot. Bonds7

About 2-nitro-4-[(4-phenylmethoxyphenyl)carbamoyl]benzoic acid

2-nitro-4-[(4-phenylmethoxyphenyl)carbamoyl]benzoic acid (PubChem CID 139779417) has the molecular formula C21H16N2O6 and a molecular weight of 392.37 g/mol. Its IUPAC name is 2-nitro-4-[(4-phenylmethoxyphenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-nitro-4-[(4-phenylmethoxyphenyl)carbamoyl]benzoic acid
PubChem CID139779417
Molecular FormulaC21H16N2O6
Molecular Weight392.37 g/mol
Exact Mass392.10
IUPAC Name2-nitro-4-[(4-phenylmethoxyphenyl)carbamoyl]benzoic acid
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H16N2O6/c24-20(15-6-11-18(21(25)26)19(12-15)23(27)28)22-16-7-9-17(10-8-16)29-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,22,24)(H,25,26)
InChIKeyABGBKYCJRFPPNU-UHFFFAOYSA-N
XLogP4.12
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-nitro-N-(4-phenylmethoxyphenyl)benzamide
CID 1105902
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
N-(3-nitro-4-piperazin-1-ylphenyl)-4-phenylmethoxybenzamide
CID 28689246
ethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate
CID 66788761
3-nitro-2-(4-phenylmethoxyanilino)benzoic acid
CID 54570148
2-hydroxy-4-[[4-(phenoxymethyl)benzoyl]amino]benzoic acid
CID 4896531
3-iodo-N-(4-phenylmethoxyphenyl)benzamide
CID 3409101
1-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)urea
CID 2956271
N-(2-methyl-3-nitrophenyl)-4-phenylmethoxybenzamide
CID 9395656
4-methoxy-3-nitro-N-(6-phenylmethoxy-3-pyridinyl)benzamide
CID 55879438
N-(2-nitrophenyl)-3-phenylmethoxybenzamide
CID 23854961
2-nitro-N-(3-phenylmethoxyphenyl)benzamide
CID 17085980

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-[(4-phenylmethoxyphenyl)carbamoyl]benzoic acid?
The IUPAC name of 2-nitro-4-[(4-phenylmethoxyphenyl)carbamoyl]benzoic acid (CID 139779417) is 2-nitro-4-[(4-phenylmethoxyphenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-nitro-4-[(4-phenylmethoxyphenyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-nitro-4-[(4-phenylmethoxyphenyl)carbamoyl]benzoic acid is O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-nitro-4-[(4-phenylmethoxyphenyl)carbamoyl]benzoic acid?
The InChIKey is ABGBKYCJRFPPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O6/c24-20(15-6-11-18(21(25)26)19(12-15)23(27)28)22-16-7-9-17(10-8-16)29-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,22,24)(H,25,26).
What are the key properties of 2-nitro-4-[(4-phenylmethoxyphenyl)carbamoyl]benzoic acid?
2-nitro-4-[(4-phenylmethoxyphenyl)carbamoyl]benzoic acid has a molecular weight of 392.37 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-[(4-phenylmethoxyphenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 139779417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).