1-(2-chlorophenyl)ethyl 1,3-benzodioxole-5-carboxylate

C16H13ClO4 — CID 18081790

IUPAC1-(2-chlorophenyl)ethyl 1,3-benzodioxole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)OCO2)c1ccccc1Cl
InChIInChI=1S/C16H13ClO4/c1-10(12-4-2-3-5-13(12)17)21-16(18)11-6-7-14-15(8-11)20-9-19-14/h2-8,10H,9H2,1H3
InChIKeyRPJFFKGHWVXLHG-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.99
Rot. Bonds3

About 1-(2-chlorophenyl)ethyl 1,3-benzodioxole-5-carboxylate

1-(2-chlorophenyl)ethyl 1,3-benzodioxole-5-carboxylate (PubChem CID 18081790) has the molecular formula C16H13ClO4 and a molecular weight of 304.73 g/mol. Its IUPAC name is 1-(2-chlorophenyl)ethyl 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name1-(2-chlorophenyl)ethyl 1,3-benzodioxole-5-carboxylate
PubChem CID18081790
Molecular FormulaC16H13ClO4
Molecular Weight304.73 g/mol
Exact Mass304.05
IUPAC Name1-(2-chlorophenyl)ethyl 1,3-benzodioxole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)OCO2)c1ccccc1Cl
InChIInChI=1S/C16H13ClO4/c1-10(12-4-2-3-5-13(12)17)21-16(18)11-6-7-14-15(8-11)20-9-19-14/h2-8,10H,9H2,1H3
InChIKeyRPJFFKGHWVXLHG-UHFFFAOYSA-N
XLogP3.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-1-(2-chlorophenyl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841856
1-(2-chlorophenyl)ethyl 4-chloro-3-sulfamoylbenzoate
CID 18083132
[(1R)-1-(2-chlorophenyl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 7209531
[2-(methylamino)-1-phenylpropyl] 1,3-benzodioxole-5-carboxylate
CID 123432710
1-(2-chlorophenyl)ethyl 4-methylsulfinylbenzoate
CID 18192610
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012432
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012443
1-(1,3-benzodioxol-5-yl)-3-[1-(2-chlorophenyl)ethyl]urea
CID 17182509
[(3R)-hept-6-yn-3-yl] 1,3-benzodioxole-5-carboxylate
CID 96542916
[(1R)-1-(2-chlorophenyl)ethyl] 3,5-diacetamidobenzoate
CID 31395856
[(2R)-2-(1,3-benzodioxole-5-carbonyloxy)propyl]-dimethylazanium
CID 6937251
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556451

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)ethyl 1,3-benzodioxole-5-carboxylate?
The IUPAC name of 1-(2-chlorophenyl)ethyl 1,3-benzodioxole-5-carboxylate (CID 18081790) is 1-(2-chlorophenyl)ethyl 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for 1-(2-chlorophenyl)ethyl 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for 1-(2-chlorophenyl)ethyl 1,3-benzodioxole-5-carboxylate is CC(OC(=O)c1ccc2c(c1)OCO2)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)ethyl 1,3-benzodioxole-5-carboxylate?
The InChIKey is RPJFFKGHWVXLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO4/c1-10(12-4-2-3-5-13(12)17)21-16(18)11-6-7-14-15(8-11)20-9-19-14/h2-8,10H,9H2,1H3.
What are the key properties of 1-(2-chlorophenyl)ethyl 1,3-benzodioxole-5-carboxylate?
1-(2-chlorophenyl)ethyl 1,3-benzodioxole-5-carboxylate has a molecular weight of 304.73 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)ethyl 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 18081790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).