3-(3-ethyl-4-methoxyphenyl)-2-(4-nitrophenyl)propanoic acid

C18H19NO5 — CID 82141652

IUPAC3-(3-ethyl-4-methoxyphenyl)-2-(4-nitrophenyl)propanoic acid
SMILESCCc1cc(CC(C(=O)O)c2ccc([N+](=O)[O-])cc2)ccc1OC
InChIInChI=1S/C18H19NO5/c1-3-13-10-12(4-9-17(13)24-2)11-16(18(20)21)14-5-7-15(8-6-14)19(22)23/h4-10,16H,3,11H2,1-2H3,(H,20,21)
InChIKeyIBFXFCHCMIQTEN-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.58
Rot. Bonds7

About 3-(3-ethyl-4-methoxyphenyl)-2-(4-nitrophenyl)propanoic acid

3-(3-ethyl-4-methoxyphenyl)-2-(4-nitrophenyl)propanoic acid (PubChem CID 82141652) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 3-(3-ethyl-4-methoxyphenyl)-2-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-ethyl-4-methoxyphenyl)-2-(4-nitrophenyl)propanoic acid
PubChem CID82141652
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name3-(3-ethyl-4-methoxyphenyl)-2-(4-nitrophenyl)propanoic acid
SMILESCCc1cc(CC(C(=O)O)c2ccc([N+](=O)[O-])cc2)ccc1OC
InChIInChI=1S/C18H19NO5/c1-3-13-10-12(4-9-17(13)24-2)11-16(18(20)21)14-5-7-15(8-6-14)19(22)23/h4-10,16H,3,11H2,1-2H3,(H,20,21)
InChIKeyIBFXFCHCMIQTEN-UHFFFAOYSA-N
XLogP3.58
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.58
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-(4-ethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoic acid
CID 112720344
2-(4-chlorophenyl)-3-(4-nitrophenyl)propanoic acid
CID 79430528
3-(3-ethoxy-4-methoxyphenyl)-2-(4-ethylphenyl)propanoic acid
CID 83951268
2-(4-ethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 83955211
2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 131887523
3-(4-ethoxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83951979
2-(4-methylphenyl)-3-(3-nitro-4-propoxyphenyl)propanoic acid
CID 112720583
3-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)propanoic acid
CID 79432064
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methylphenyl)propanoic acid
CID 112720335
2-(4-methoxy-2-methylphenyl)-3-(4-nitrophenyl)propanoic acid
CID 112721183
ethyl 3-(3-ethyl-4-methoxyphenyl)-2-methylpropanoate
CID 58566780
3-(4-methoxy-3-propoxyphenyl)-2-phenylpropanoic acid
CID 22684522

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-4-methoxyphenyl)-2-(4-nitrophenyl)propanoic acid?
The IUPAC name of 3-(3-ethyl-4-methoxyphenyl)-2-(4-nitrophenyl)propanoic acid (CID 82141652) is 3-(3-ethyl-4-methoxyphenyl)-2-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-(3-ethyl-4-methoxyphenyl)-2-(4-nitrophenyl)propanoic acid?
The canonical SMILES for 3-(3-ethyl-4-methoxyphenyl)-2-(4-nitrophenyl)propanoic acid is CCc1cc(CC(C(=O)O)c2ccc([N+](=O)[O-])cc2)ccc1OC.
What is the InChIKey of 3-(3-ethyl-4-methoxyphenyl)-2-(4-nitrophenyl)propanoic acid?
The InChIKey is IBFXFCHCMIQTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-3-13-10-12(4-9-17(13)24-2)11-16(18(20)21)14-5-7-15(8-6-14)19(22)23/h4-10,16H,3,11H2,1-2H3,(H,20,21).
What are the key properties of 3-(3-ethyl-4-methoxyphenyl)-2-(4-nitrophenyl)propanoic acid?
3-(3-ethyl-4-methoxyphenyl)-2-(4-nitrophenyl)propanoic acid has a molecular weight of 329.35 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-4-methoxyphenyl)-2-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 82141652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).