2-(3-nitro-4-phenylmethoxyanilino)benzoic acid

C20H16N2O5 — CID 70688257

IUPAC2-(3-nitro-4-phenylmethoxyanilino)benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O5/c23-20(24)16-8-4-5-9-17(16)21-15-10-11-19(18(12-15)22(25)26)27-13-14-6-2-1-3-7-14/h1-12,21H,13H2,(H,23,24)
InChIKeyWNQBSZVNRGCKGJ-UHFFFAOYSA-N
MW364.36 g/mol
LogP4.62
Rot. Bonds7

About 2-(3-nitro-4-phenylmethoxyanilino)benzoic acid

2-(3-nitro-4-phenylmethoxyanilino)benzoic acid (PubChem CID 70688257) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is 2-(3-nitro-4-phenylmethoxyanilino)benzoic acid.

Molecular Properties

Compound Name2-(3-nitro-4-phenylmethoxyanilino)benzoic acid
PubChem CID70688257
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Name2-(3-nitro-4-phenylmethoxyanilino)benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O5/c23-20(24)16-8-4-5-9-17(16)21-15-10-11-19(18(12-15)22(25)26)27-13-14-6-2-1-3-7-14/h1-12,21H,13H2,(H,23,24)
InChIKeyWNQBSZVNRGCKGJ-UHFFFAOYSA-N
XLogP4.62
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 54.62
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

bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
(Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 82152609
3-nitro-2-(4-phenylmethoxyanilino)benzoic acid
CID 54570148
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine
CID 69126091
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657832
ethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate
CID 66788761
3-nitro-4-phenylmethoxybenzenediazonium
CID 46187995
2-chloro-4-(2-nitroanilino)benzoic acid
CID 61399202
(2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 70144618

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-4-phenylmethoxyanilino)benzoic acid?
The IUPAC name of 2-(3-nitro-4-phenylmethoxyanilino)benzoic acid (CID 70688257) is 2-(3-nitro-4-phenylmethoxyanilino)benzoic acid.
What is the SMILES notation for 2-(3-nitro-4-phenylmethoxyanilino)benzoic acid?
The canonical SMILES for 2-(3-nitro-4-phenylmethoxyanilino)benzoic acid is O=C(O)c1ccccc1Nc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitro-4-phenylmethoxyanilino)benzoic acid?
The InChIKey is WNQBSZVNRGCKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5/c23-20(24)16-8-4-5-9-17(16)21-15-10-11-19(18(12-15)22(25)26)27-13-14-6-2-1-3-7-14/h1-12,21H,13H2,(H,23,24).
What are the key properties of 2-(3-nitro-4-phenylmethoxyanilino)benzoic acid?
2-(3-nitro-4-phenylmethoxyanilino)benzoic acid has a molecular weight of 364.36 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-4-phenylmethoxyanilino)benzoic acid is sourced from PubChem (CID 70688257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).