2-(3-methoxy-2-nitro-4-phenylphenyl)acetic acid

C15H13NO5 — CID 70196705

IUPAC2-(3-methoxy-2-nitro-4-phenylphenyl)acetic acid
SMILESCOc1c(-c2ccccc2)ccc(CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C15H13NO5/c1-21-15-12(10-5-3-2-4-6-10)8-7-11(9-13(17)18)14(15)16(19)20/h2-8H,9H2,1H3,(H,17,18)
InChIKeyWLXUIUDTLVDZAF-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.90
Rot. Bonds5

About 2-(3-methoxy-2-nitro-4-phenylphenyl)acetic acid

2-(3-methoxy-2-nitro-4-phenylphenyl)acetic acid (PubChem CID 70196705) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-(3-methoxy-2-nitro-4-phenylphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-methoxy-2-nitro-4-phenylphenyl)acetic acid
PubChem CID70196705
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name2-(3-methoxy-2-nitro-4-phenylphenyl)acetic acid
SMILESCOc1c(-c2ccccc2)ccc(CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C15H13NO5/c1-21-15-12(10-5-3-2-4-6-10)8-7-11(9-13(17)18)14(15)16(19)20/h2-8H,9H2,1H3,(H,17,18)
InChIKeyWLXUIUDTLVDZAF-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
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

2-(3,4-dimethoxy-2-nitrophenyl)acetic acid
CID 68912474
dimethyl 2-(3-methoxy-2-nitro-4-phenylphenyl)propanedioate
CID 150156401
2-[3-(carboxymethyl)-4-methoxy-5-phenylphenyl]acetic acid
CID 175958924
2,3-dimethoxy-4-phenylbenzoic acid
CID 22633208
2,6-dimethoxy-3-phenylbenzoic acid
CID 68897922
methyl 2,6-dimethoxy-3-phenylbenzoate
CID 142664398
2,3-dimethoxy-4-phenylbenzoyl chloride
CID 18351428
2-(2,5-dimethoxy-4-phenylphenyl)acetic acid
CID 4270797
5-nitro-6-phenylnaphthalene-2-carboxylic acid
CID 59303413
2-(6-hydroxy-2-methoxy-3-nitrophenyl)acetic acid
CID 11770181
2-methoxy-1,3-diphenylbenzene
CID 23524590
1-methoxy-3-methyl-4-nitronaphthalene-2-carboxylic acid
CID 67739880

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-2-nitro-4-phenylphenyl)acetic acid?
The IUPAC name of 2-(3-methoxy-2-nitro-4-phenylphenyl)acetic acid (CID 70196705) is 2-(3-methoxy-2-nitro-4-phenylphenyl)acetic acid.
What is the SMILES notation for 2-(3-methoxy-2-nitro-4-phenylphenyl)acetic acid?
The canonical SMILES for 2-(3-methoxy-2-nitro-4-phenylphenyl)acetic acid is COc1c(-c2ccccc2)ccc(CC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-methoxy-2-nitro-4-phenylphenyl)acetic acid?
The InChIKey is WLXUIUDTLVDZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-21-15-12(10-5-3-2-4-6-10)8-7-11(9-13(17)18)14(15)16(19)20/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 2-(3-methoxy-2-nitro-4-phenylphenyl)acetic acid?
2-(3-methoxy-2-nitro-4-phenylphenyl)acetic acid has a molecular weight of 287.27 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-2-nitro-4-phenylphenyl)acetic acid is sourced from PubChem (CID 70196705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).