3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid

C15H13NO5 — CID 45446282

IUPAC3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid
SMILESCc1ccc(COc2cc(C(=O)O)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H13NO5/c1-10-2-4-11(5-3-10)9-21-14-8-12(15(17)18)6-7-13(14)16(19)20/h2-8H,9H2,1H3,(H,17,18)
InChIKeyFUOXPLBLNOWSKP-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.18
Rot. Bonds5

About 3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid

3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid (PubChem CID 45446282) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid
PubChem CID45446282
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid
SMILESCc1ccc(COc2cc(C(=O)O)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H13NO5/c1-10-2-4-11(5-3-10)9-21-14-8-12(15(17)18)6-7-13(14)16(19)20/h2-8H,9H2,1H3,(H,17,18)
InChIKeyFUOXPLBLNOWSKP-UHFFFAOYSA-N
XLogP3.18
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 53.18
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

4-[(5-methyl-2-nitrophenoxy)methyl]-N-phenylbenzamide
CID 42018969
3-[(3-bromophenyl)methoxy]-4-nitrobenzoic acid
CID 60711490
3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrobenzoic acid
CID 60693084
4-[(4-fluorophenyl)methoxy]-3-nitrobenzoic acid
CID 18914208
2-hydroxy-5-[(4-methylphenyl)methoxy]-3-nitrobenzoic acid
CID 91679041
4-[(4-methylphenyl)methoxy]-3-nitrobenzenecarbothioamide
CID 82152166
4-[(5-methyl-2-nitrophenoxy)methyl]benzonitrile
CID 41459059
3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid
CID 113219180
4-nitro-3-(thiophen-2-ylmethoxy)benzoic acid
CID 62114686
4-[(2,5-dimethylphenoxy)methyl]benzoic acid
CID 7015959
4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
CID 143874994
2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride
CID 54561819

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid?
The IUPAC name of 3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid (CID 45446282) is 3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid?
The canonical SMILES for 3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid is Cc1ccc(COc2cc(C(=O)O)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid?
The InChIKey is FUOXPLBLNOWSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-10-2-4-11(5-3-10)9-21-14-8-12(15(17)18)6-7-13(14)16(19)20/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid?
3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid has a molecular weight of 287.27 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid is sourced from PubChem (CID 45446282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).