3-(4-nitrophenyl)-2-phenylmethoxybenzoic acid

C20H15NO5 — CID 70183930

IUPAC3-(4-nitrophenyl)-2-phenylmethoxybenzoic acid
SMILESO=C(O)c1cccc(-c2ccc([N+](=O)[O-])cc2)c1OCc1ccccc1
InChIInChI=1S/C20H15NO5/c22-20(23)18-8-4-7-17(15-9-11-16(12-10-15)21(24)25)19(18)26-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,22,23)
InChIKeyVRPPNXZMLZENBN-UHFFFAOYSA-N
MW349.34 g/mol
LogP4.54
Rot. Bonds6

About 3-(4-nitrophenyl)-2-phenylmethoxybenzoic acid

3-(4-nitrophenyl)-2-phenylmethoxybenzoic acid (PubChem CID 70183930) has the molecular formula C20H15NO5 and a molecular weight of 349.34 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-2-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name3-(4-nitrophenyl)-2-phenylmethoxybenzoic acid
PubChem CID70183930
Molecular FormulaC20H15NO5
Molecular Weight349.34 g/mol
Exact Mass349.10
IUPAC Name3-(4-nitrophenyl)-2-phenylmethoxybenzoic acid
SMILESO=C(O)c1cccc(-c2ccc([N+](=O)[O-])cc2)c1OCc1ccccc1
InChIInChI=1S/C20H15NO5/c22-20(23)18-8-4-7-17(15-9-11-16(12-10-15)21(24)25)19(18)26-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,22,23)
InChIKeyVRPPNXZMLZENBN-UHFFFAOYSA-N
XLogP4.54
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-hydroxy-2-phenylmethoxybenzoic acid
CID 67658329
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
3-nitro-2-phenylmethoxybenzamide
CID 18551383
4-bromo-2-nitro-3-phenylmethoxybenzoic acid
CID 163304371
3-(4-nitrophenyl)-2,6-bis(phenylmethoxy)pyridine
CID 170322517
2-[4-[[(4-nitrobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid
CID 66773989
naphthalene-1-carboxylic acid;(4-nitrophenyl)methanesulfonic acid
CID 157344982
5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid
CID 137455752
3-(4-nitrophenyl)-2,4-bis(phenylmethoxy)quinoline
CID 71469733
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
2-phenylmethoxy-3-(trifluoromethyl)benzoic acid
CID 23450801
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-2-phenylmethoxybenzoic acid?
The IUPAC name of 3-(4-nitrophenyl)-2-phenylmethoxybenzoic acid (CID 70183930) is 3-(4-nitrophenyl)-2-phenylmethoxybenzoic acid.
What is the SMILES notation for 3-(4-nitrophenyl)-2-phenylmethoxybenzoic acid?
The canonical SMILES for 3-(4-nitrophenyl)-2-phenylmethoxybenzoic acid is O=C(O)c1cccc(-c2ccc([N+](=O)[O-])cc2)c1OCc1ccccc1.
What is the InChIKey of 3-(4-nitrophenyl)-2-phenylmethoxybenzoic acid?
The InChIKey is VRPPNXZMLZENBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO5/c22-20(23)18-8-4-7-17(15-9-11-16(12-10-15)21(24)25)19(18)26-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,22,23).
What are the key properties of 3-(4-nitrophenyl)-2-phenylmethoxybenzoic acid?
3-(4-nitrophenyl)-2-phenylmethoxybenzoic acid has a molecular weight of 349.34 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-2-phenylmethoxybenzoic acid is sourced from PubChem (CID 70183930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).