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'}

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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).