cis-(2,6-dimethyl-3-phenylphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C23H24Cl2O2 — CID 88702546

IUPACcis-(2,6-dimethyl-3-phenylphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1ccc(-c2ccccc2)c(C)c1COC(=O)[C@H]1[C@H](C=C(Cl)Cl)C1(C)C
InChIInChI=1S/C23H24Cl2O2/c1-14-10-11-17(16-8-6-5-7-9-16)15(2)18(14)13-27-22(26)21-19(12-20(24)25)23(21,3)4/h5-12,19,21H,13H2,1-4H3/t19-,21+/m0/s1
InChIKeyKMALVQZTEUFAAX-PZJWPPBQSA-N
MW403.35 g/mol
LogP6.60
Rot. Bonds5

About cis-(2,6-dimethyl-3-phenylphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

cis-(2,6-dimethyl-3-phenylphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 88702546) has the molecular formula C23H24Cl2O2 and a molecular weight of 403.35 g/mol. Its IUPAC name is cis-(2,6-dimethyl-3-phenylphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(2,6-dimethyl-3-phenylphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID88702546
Molecular FormulaC23H24Cl2O2
Molecular Weight403.35 g/mol
Exact Mass402.12
IUPAC Namecis-(2,6-dimethyl-3-phenylphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1ccc(-c2ccccc2)c(C)c1COC(=O)[C@H]1[C@H](C=C(Cl)Cl)C1(C)C
InChIInChI=1S/C23H24Cl2O2/c1-14-10-11-17(16-8-6-5-7-9-16)15(2)18(14)13-27-22(26)21-19(12-20(24)25)23(21,3)4/h5-12,19,21H,13H2,1-4H3/t19-,21+/m0/s1
InChIKeyKMALVQZTEUFAAX-PZJWPPBQSA-N
XLogP6.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze cis-(2,6-dimethyl-3-phenylphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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Related Compounds

(3-bromo-2,6-dimethylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 13135245
trans-(2,6-difluoro-3-phenylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88691520
(6-fluoro-2-methyl-3-phenylphenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 123139917
trans-(2-chloro-6-methylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 154164961
(2-chloro-6-methylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88741968
(2-methyl-3-phenylphenyl)methyl 3-[(E)-2-chloroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 20605263
(2,6-dimethyl-3-phenylphenyl)methyl 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70485563
(2-methyl-3-phenylphenyl)methyl (1R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 13187215
(3-iodo-2,6-dimethylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 173427790
trans-(2,6-dichloro-3-phenylphenyl)methyl (1S,3S)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 86737383
naphthalen-1-ylmethyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 134096567
(2,6-dimethyl-3-propan-2-ylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 173428127

Frequently Asked Questions

What is the IUPAC name of cis-(2,6-dimethyl-3-phenylphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-(2,6-dimethyl-3-phenylphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 88702546) is cis-(2,6-dimethyl-3-phenylphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-(2,6-dimethyl-3-phenylphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-(2,6-dimethyl-3-phenylphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is Cc1ccc(-c2ccccc2)c(C)c1COC(=O)[C@H]1[C@H](C=C(Cl)Cl)C1(C)C.
What is the InChIKey of cis-(2,6-dimethyl-3-phenylphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is KMALVQZTEUFAAX-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H24Cl2O2/c1-14-10-11-17(16-8-6-5-7-9-16)15(2)18(14)13-27-22(26)21-19(12-20(24)25)23(21,3)4/h5-12,19,21H,13H2,1-4H3/t19-,21+/m0/s1.
What are the key properties of cis-(2,6-dimethyl-3-phenylphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
cis-(2,6-dimethyl-3-phenylphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 403.35 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2,6-dimethyl-3-phenylphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 88702546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).