3-ethoxy-3-[4-[(3-nitrophenyl)methoxy]phenyl]propanoic acid

C18H19NO6 — CID 58172969

IUPAC3-ethoxy-3-[4-[(3-nitrophenyl)methoxy]phenyl]propanoic acid
SMILESCCOC(CC(=O)O)c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19NO6/c1-2-24-17(11-18(20)21)14-6-8-16(9-7-14)25-12-13-4-3-5-15(10-13)19(22)23/h3-10,17H,2,11-12H2,1H3,(H,20,21)
InChIKeyHJUDQZIPFAACBK-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.73
Rot. Bonds9

About 3-ethoxy-3-[4-[(3-nitrophenyl)methoxy]phenyl]propanoic acid

3-ethoxy-3-[4-[(3-nitrophenyl)methoxy]phenyl]propanoic acid (PubChem CID 58172969) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is 3-ethoxy-3-[4-[(3-nitrophenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-ethoxy-3-[4-[(3-nitrophenyl)methoxy]phenyl]propanoic acid
PubChem CID58172969
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name3-ethoxy-3-[4-[(3-nitrophenyl)methoxy]phenyl]propanoic acid
SMILESCCOC(CC(=O)O)c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19NO6/c1-2-24-17(11-18(20)21)14-6-8-16(9-7-14)25-12-13-4-3-5-15(10-13)19(22)23/h3-10,17H,2,11-12H2,1H3,(H,20,21)
InChIKeyHJUDQZIPFAACBK-UHFFFAOYSA-N
XLogP3.73
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.73
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 3-ethoxy-3-[4-[(3-nitrophenyl)methoxy]phenyl]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

4-(4-Nitrophenoxy)benzoic acid
CID 292066
(3-nitrophenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2083760
{4-[(3-Nitrobenzyl)oxy]phenyl}methanol
CID 894319
(4-Hydroxy-2-methyl-6-nitro-chroman-4-yl)-acetic acid
CID 13850062
2-[4,8-Dimethyl-7-[(3-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetic acid
CID 153356316
4-Nitrophenyl 3-phenylpropanoate
CID 562076
4-Methyl-7-[(3-nitrophenyl)methoxy]chromen-2-one
CID 894515
Ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoate
CID 1296035
(4-Hydroxy-2,2-dimethyl-6-nitro-chroman-4-yl)-acetic acid
CID 14773441
3,4-Dimethyl-7-[(3-nitrophenyl)methoxy]chromen-2-one
CID 44362434
3-(4-methoxyphenyl)-4-(4-nitrophenyl)-2H-furan-5-one
CID 2389148
Ethyl 2-[(4-hydroxy-2-oxo-2H-chromen-3-yl)(3-nitrophenyl)methyl]-3-oxobutanoate
CID 54681907

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-[4-[(3-nitrophenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-ethoxy-3-[4-[(3-nitrophenyl)methoxy]phenyl]propanoic acid (CID 58172969) is 3-ethoxy-3-[4-[(3-nitrophenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-ethoxy-3-[4-[(3-nitrophenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-ethoxy-3-[4-[(3-nitrophenyl)methoxy]phenyl]propanoic acid is CCOC(CC(=O)O)c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-ethoxy-3-[4-[(3-nitrophenyl)methoxy]phenyl]propanoic acid?
The InChIKey is HJUDQZIPFAACBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c1-2-24-17(11-18(20)21)14-6-8-16(9-7-14)25-12-13-4-3-5-15(10-13)19(22)23/h3-10,17H,2,11-12H2,1H3,(H,20,21).
What are the key properties of 3-ethoxy-3-[4-[(3-nitrophenyl)methoxy]phenyl]propanoic acid?
3-ethoxy-3-[4-[(3-nitrophenyl)methoxy]phenyl]propanoic acid has a molecular weight of 345.35 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-[4-[(3-nitrophenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 58172969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).