1,3-benzodioxol-5-yl 1-(4-chlorophenyl)cyclopropane-1-carboxylate

C17H13ClO4 — CID 4827352

IUPAC1,3-benzodioxol-5-yl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
SMILESO=C(Oc1ccc2c(c1)OCO2)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H13ClO4/c18-12-3-1-11(2-4-12)17(7-8-17)16(19)22-13-5-6-14-15(9-13)21-10-20-14/h1-6,9H,7-8,10H2
InChIKeyNWOSYMNUKRNVJX-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.71
Rot. Bonds3

About 1,3-benzodioxol-5-yl 1-(4-chlorophenyl)cyclopropane-1-carboxylate

1,3-benzodioxol-5-yl 1-(4-chlorophenyl)cyclopropane-1-carboxylate (PubChem CID 4827352) has the molecular formula C17H13ClO4 and a molecular weight of 316.74 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 1-(4-chlorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
PubChem CID4827352
Molecular FormulaC17H13ClO4
Molecular Weight316.74 g/mol
Exact Mass316.05
IUPAC Name1,3-benzodioxol-5-yl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
SMILESO=C(Oc1ccc2c(c1)OCO2)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H13ClO4/c18-12-3-1-11(2-4-12)17(7-8-17)16(19)22-13-5-6-14-15(9-13)21-10-20-14/h1-6,9H,7-8,10H2
InChIKeyNWOSYMNUKRNVJX-UHFFFAOYSA-N
XLogP3.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1,3-benzodioxol-5-yl 1-(4-chlorophenyl)cyclopropane-1-carboxylate 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

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589291
1,3-benzodioxol-5-yl 1-pyridin-3-ylcyclobutane-1-carboxylate
CID 166293704
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate
CID 17412643
1,3-benzodioxol-5-yl adamantane-1-carboxylate
CID 4068914
1,3-benzodioxol-5-yl 1-chloroethyl carbonate
CID 86731843
(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl) 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate
CID 25210828
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-methylcyclobutane-1-carboxamide
CID 9168076
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589028
1,3-benzodioxol-5-yl 2-aminoacetate
CID 82112116
1,3-benzodioxol-5-yl N-(3-chlorophenyl)carbamate
CID 127552969
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-ethylcyclobutane-1-carboxamide
CID 55372023
formamido 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 175169630

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 1-(4-chlorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-yl 1-(4-chlorophenyl)cyclopropane-1-carboxylate (CID 4827352) is 1,3-benzodioxol-5-yl 1-(4-chlorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 1-(4-chlorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-yl 1-(4-chlorophenyl)cyclopropane-1-carboxylate is O=C(Oc1ccc2c(c1)OCO2)C1(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl 1-(4-chlorophenyl)cyclopropane-1-carboxylate?
The InChIKey is NWOSYMNUKRNVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO4/c18-12-3-1-11(2-4-12)17(7-8-17)16(19)22-13-5-6-14-15(9-13)21-10-20-14/h1-6,9H,7-8,10H2.
What are the key properties of 1,3-benzodioxol-5-yl 1-(4-chlorophenyl)cyclopropane-1-carboxylate?
1,3-benzodioxol-5-yl 1-(4-chlorophenyl)cyclopropane-1-carboxylate has a molecular weight of 316.74 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 1-(4-chlorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 4827352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).