2-(3-methoxyphenoxy)-3-(3-nitrophenyl)propanoic acid

C16H15NO6 — CID 133241275

IUPAC2-(3-methoxyphenoxy)-3-(3-nitrophenyl)propanoic acid
SMILESCOc1cccc(OC(Cc2cccc([N+](=O)[O-])c2)C(=O)O)c1
InChIInChI=1S/C16H15NO6/c1-22-13-6-3-7-14(10-13)23-15(16(18)19)9-11-4-2-5-12(8-11)17(20)21/h2-8,10,15H,9H2,1H3,(H,18,19)
InChIKeyBVBZJBUYQRHYEY-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.68
Rot. Bonds7

About 2-(3-methoxyphenoxy)-3-(3-nitrophenyl)propanoic acid

2-(3-methoxyphenoxy)-3-(3-nitrophenyl)propanoic acid (PubChem CID 133241275) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is 2-(3-methoxyphenoxy)-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-(3-methoxyphenoxy)-3-(3-nitrophenyl)propanoic acid
PubChem CID133241275
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Name2-(3-methoxyphenoxy)-3-(3-nitrophenyl)propanoic acid
SMILESCOc1cccc(OC(Cc2cccc([N+](=O)[O-])c2)C(=O)O)c1
InChIInChI=1S/C16H15NO6/c1-22-13-6-3-7-14(10-13)23-15(16(18)19)9-11-4-2-5-12(8-11)17(20)21/h2-8,10,15H,9H2,1H3,(H,18,19)
InChIKeyBVBZJBUYQRHYEY-UHFFFAOYSA-N
XLogP2.68
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
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'}

Analyze 2-(3-methoxyphenoxy)-3-(3-nitrophenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-(3-nitrophenyl)-2-phenoxypropanoic acid
CID 100548183
(2R)-2-(3-methoxyphenoxy)-3-phenylpropanoic acid
CID 100524279
2-(3-methoxyphenoxy)-3-(3-methylphenyl)propanoic acid
CID 133148719
(2R)-2-(4-methoxyphenoxy)-3-(3-methoxyphenyl)propanoic acid
CID 100542673
(2R)-2-ethoxy-3-(3-nitrophenyl)propanoic acid
CID 99870177
(2R)-2-(4-chlorophenoxy)-3-(3-methoxyphenyl)propanoic acid
CID 100542483
(2S)-3-(3-chlorophenyl)-2-(4-methoxyphenoxy)propanoic acid
CID 100533934
3-(3-methoxyphenyl)-2-(2-methylpropoxy)propanoic acid
CID 133241017
(2R)-3-(3-methoxyphenyl)-2-propoxypropanoic acid
CID 100542833
(2R)-3-(4-methoxyphenyl)-2-phenoxypropanoic acid
CID 100542931
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 25232734

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenoxy)-3-(3-nitrophenyl)propanoic acid?
The IUPAC name of 2-(3-methoxyphenoxy)-3-(3-nitrophenyl)propanoic acid (CID 133241275) is 2-(3-methoxyphenoxy)-3-(3-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-(3-methoxyphenoxy)-3-(3-nitrophenyl)propanoic acid?
The canonical SMILES for 2-(3-methoxyphenoxy)-3-(3-nitrophenyl)propanoic acid is COc1cccc(OC(Cc2cccc([N+](=O)[O-])c2)C(=O)O)c1.
What is the InChIKey of 2-(3-methoxyphenoxy)-3-(3-nitrophenyl)propanoic acid?
The InChIKey is BVBZJBUYQRHYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6/c1-22-13-6-3-7-14(10-13)23-15(16(18)19)9-11-4-2-5-12(8-11)17(20)21/h2-8,10,15H,9H2,1H3,(H,18,19).
What are the key properties of 2-(3-methoxyphenoxy)-3-(3-nitrophenyl)propanoic acid?
2-(3-methoxyphenoxy)-3-(3-nitrophenyl)propanoic acid has a molecular weight of 317.30 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenoxy)-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 133241275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).