(3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C22H22Cl2O2 — CID 12944761

IUPAC(3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Cc2ccccc2)c1
InChIInChI=1S/C22H22Cl2O2/c1-22(2)18(13-19(23)24)20(22)21(25)26-14-17-10-6-9-16(12-17)11-15-7-4-3-5-8-15/h3-10,12-13,18,20H,11,14H2,1-2H3
InChIKeyLDADRFOJLNGVRZ-UHFFFAOYSA-N
MW389.32 g/mol
LogP5.91
Rot. Bonds6

About (3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

(3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 12944761) has the molecular formula C22H22Cl2O2 and a molecular weight of 389.32 g/mol. Its IUPAC name is (3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID12944761
Molecular FormulaC22H22Cl2O2
Molecular Weight389.32 g/mol
Exact Mass388.10
IUPAC Name(3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Cc2ccccc2)c1
InChIInChI=1S/C22H22Cl2O2/c1-22(2)18(13-19(23)24)20(22)21(25)26-14-17-10-6-9-16(12-17)11-15-7-4-3-5-8-15/h3-10,12-13,18,20H,11,14H2,1-2H3
InChIKeyLDADRFOJLNGVRZ-UHFFFAOYSA-N
XLogP5.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.32
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-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

Frequently Asked Questions

What is the IUPAC name of (3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 12944761) is (3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Cc2ccccc2)c1.
What is the InChIKey of (3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is LDADRFOJLNGVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2O2/c1-22(2)18(13-19(23)24)20(22)21(25)26-14-17-10-6-9-16(12-17)11-15-7-4-3-5-8-15/h3-10,12-13,18,20H,11,14H2,1-2H3.
What are the key properties of (3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
(3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 389.32 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 12944761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).