(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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Related Compounds

CID 6266
CID 6266
CID 233165
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CID 3246051
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CID 3246116
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CID 2414445
CID 2414445
CID 122178351
CID 122178351
CID 982422
CID 982422
CID 6713710
CID 6713710
CID 54223620
CID 54223620
CID 70471937
CID 70471937
CID 70473298
CID 70473298
CID 88690601
CID 88690601

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).