(6-chloro-1,3-benzodioxol-5-yl)methyl 2,2-dichloro-3-(2-chlorophenyl)cyclopropane-1-carboxylate

C18H12Cl4O4 — CID 134119333

IUPAC(6-chloro-1,3-benzodioxol-5-yl)methyl 2,2-dichloro-3-(2-chlorophenyl)cyclopropane-1-carboxylate
SMILESO=C(OCc1cc2c(cc1Cl)OCO2)C1C(c2ccccc2Cl)C1(Cl)Cl
InChIInChI=1S/C18H12Cl4O4/c19-11-4-2-1-3-10(11)15-16(18(15,21)22)17(23)24-7-9-5-13-14(6-12(9)20)26-8-25-13/h1-6,15-16H,7-8H2
InChIKeyOBGWUGOPHMIQDX-UHFFFAOYSA-N
MW434.10 g/mol
LogP5.35
Rot. Bonds4

About (6-chloro-1,3-benzodioxol-5-yl)methyl 2,2-dichloro-3-(2-chlorophenyl)cyclopropane-1-carboxylate

(6-chloro-1,3-benzodioxol-5-yl)methyl 2,2-dichloro-3-(2-chlorophenyl)cyclopropane-1-carboxylate (PubChem CID 134119333) has the molecular formula C18H12Cl4O4 and a molecular weight of 434.10 g/mol. Its IUPAC name is (6-chloro-1,3-benzodioxol-5-yl)methyl 2,2-dichloro-3-(2-chlorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(6-chloro-1,3-benzodioxol-5-yl)methyl 2,2-dichloro-3-(2-chlorophenyl)cyclopropane-1-carboxylate
PubChem CID134119333
Molecular FormulaC18H12Cl4O4
Molecular Weight434.10 g/mol
Exact Mass431.95
IUPAC Name(6-chloro-1,3-benzodioxol-5-yl)methyl 2,2-dichloro-3-(2-chlorophenyl)cyclopropane-1-carboxylate
SMILESO=C(OCc1cc2c(cc1Cl)OCO2)C1C(c2ccccc2Cl)C1(Cl)Cl
InChIInChI=1S/C18H12Cl4O4/c19-11-4-2-1-3-10(11)15-16(18(15,21)22)17(23)24-7-9-5-13-14(6-12(9)20)26-8-25-13/h1-6,15-16H,7-8H2
InChIKeyOBGWUGOPHMIQDX-UHFFFAOYSA-N
XLogP5.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.10
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-1,3-benzodioxol-5-yl)methyl 2,2-dichloro-3-(2-chlorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of (6-chloro-1,3-benzodioxol-5-yl)methyl 2,2-dichloro-3-(2-chlorophenyl)cyclopropane-1-carboxylate (CID 134119333) is (6-chloro-1,3-benzodioxol-5-yl)methyl 2,2-dichloro-3-(2-chlorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for (6-chloro-1,3-benzodioxol-5-yl)methyl 2,2-dichloro-3-(2-chlorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for (6-chloro-1,3-benzodioxol-5-yl)methyl 2,2-dichloro-3-(2-chlorophenyl)cyclopropane-1-carboxylate is O=C(OCc1cc2c(cc1Cl)OCO2)C1C(c2ccccc2Cl)C1(Cl)Cl.
What is the InChIKey of (6-chloro-1,3-benzodioxol-5-yl)methyl 2,2-dichloro-3-(2-chlorophenyl)cyclopropane-1-carboxylate?
The InChIKey is OBGWUGOPHMIQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl4O4/c19-11-4-2-1-3-10(11)15-16(18(15,21)22)17(23)24-7-9-5-13-14(6-12(9)20)26-8-25-13/h1-6,15-16H,7-8H2.
What are the key properties of (6-chloro-1,3-benzodioxol-5-yl)methyl 2,2-dichloro-3-(2-chlorophenyl)cyclopropane-1-carboxylate?
(6-chloro-1,3-benzodioxol-5-yl)methyl 2,2-dichloro-3-(2-chlorophenyl)cyclopropane-1-carboxylate has a molecular weight of 434.10 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1,3-benzodioxol-5-yl)methyl 2,2-dichloro-3-(2-chlorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 134119333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).