3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid

C13H16O5 — CID 134641089

IUPAC3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid
SMILESCCOC(=O)c1ccc(CCC(=O)O)c(OC)c1
InChIInChI=1S/C13H16O5/c1-3-18-13(16)10-5-4-9(6-7-12(14)15)11(8-10)17-2/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyJFGJIHDPCDALPT-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.89
Rot. Bonds6

About 3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid

3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid (PubChem CID 134641089) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid
PubChem CID134641089
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid
SMILESCCOC(=O)c1ccc(CCC(=O)O)c(OC)c1
InChIInChI=1S/C13H16O5/c1-3-18-13(16)10-5-4-9(6-7-12(14)15)11(8-10)17-2/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyJFGJIHDPCDALPT-UHFFFAOYSA-N
XLogP1.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-ethoxy-2-methoxyphenyl)propanoic acid
CID 97034664
3-(4-ethyl-2-methoxyphenyl)propanoic acid
CID 91883544
3-[4-(diethylamino)-2-methoxyphenyl]propanoic acid
CID 82052960
methyl 4-(2-aminoethyl)-3-methoxybenzoate;hydrochloride
CID 67396298
3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid
CID 91881318
ethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid
CID 162180996
ethyl 3-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641174
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-methoxybenzoyl]benzoate
CID 14739655
3-(5-ethyl-2-methoxyphenyl)propanoic acid
CID 82126594
ethyl 3-ethoxy-4-(2-oxopropyl)benzoate
CID 134642967
ethyl 3,4-diethoxybenzoate
CID 586407
3-[2-(6-bromohexyl)-5-(3-ethoxycarbonylbenzoyl)phenyl]propanoic acid
CID 19921954

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid?
The IUPAC name of 3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid (CID 134641089) is 3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid is CCOC(=O)c1ccc(CCC(=O)O)c(OC)c1.
What is the InChIKey of 3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid?
The InChIKey is JFGJIHDPCDALPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-3-18-13(16)10-5-4-9(6-7-12(14)15)11(8-10)17-2/h4-5,8H,3,6-7H2,1-2H3,(H,14,15).
What are the key properties of 3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid?
3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 134641089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).