2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid

C16H13ClO4 — CID 82139345

IUPAC2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13ClO4/c17-12-4-1-10(2-5-12)7-13(16(18)19)11-3-6-14-15(8-11)21-9-20-14/h1-6,8,13H,7,9H2,(H,18,19)
InChIKeyLCSBVSAWWJLTBX-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.48
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid

2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid (PubChem CID 82139345) has the molecular formula C16H13ClO4 and a molecular weight of 304.73 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid
PubChem CID82139345
Molecular FormulaC16H13ClO4
Molecular Weight304.73 g/mol
Exact Mass304.05
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13ClO4/c17-12-4-1-10(2-5-12)7-13(16(18)19)11-3-6-14-15(8-11)21-9-20-14/h1-6,8,13H,7,9H2,(H,18,19)
InChIKeyLCSBVSAWWJLTBX-UHFFFAOYSA-N
XLogP3.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)propanoic acid
CID 82139562
2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 82140639
2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid
CID 82140112
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
CID 82140726
5-[1-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzodioxole
CID 55222555
2-(1,3-benzodioxol-5-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
CID 83954111
2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 112720724
2-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)propanoic acid
CID 91665097
2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 82083822
2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid
CID 83953700
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
2-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanedioic acid
CID 150604895

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid (CID 82139345) is 2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid is O=C(O)C(Cc1ccc(Cl)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid?
The InChIKey is LCSBVSAWWJLTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO4/c17-12-4-1-10(2-5-12)7-13(16(18)19)11-3-6-14-15(8-11)21-9-20-14/h1-6,8,13H,7,9H2,(H,18,19).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid?
2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid has a molecular weight of 304.73 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid is sourced from PubChem (CID 82139345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).