trans-(2-chloro-6-methylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C16H17Cl3O2 — CID 154164961

IUPACtrans-(2-chloro-6-methylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1cccc(Cl)c1COC(=O)[C@H]1[C@@H](C=C(Cl)Cl)C1(C)C
InChIInChI=1S/C16H17Cl3O2/c1-9-5-4-6-12(17)10(9)8-21-15(20)14-11(7-13(18)19)16(14,2)3/h4-7,11,14H,8H2,1-3H3/t11-,14-/m1/s1
InChIKeyCIWZOFKHAGKDSQ-BXUZGUMPSA-N
MW347.67 g/mol
LogP5.28
Rot. Bonds4

About trans-(2-chloro-6-methylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-(2-chloro-6-methylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 154164961) has the molecular formula C16H17Cl3O2 and a molecular weight of 347.67 g/mol. Its IUPAC name is trans-(2-chloro-6-methylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(2-chloro-6-methylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID154164961
Molecular FormulaC16H17Cl3O2
Molecular Weight347.67 g/mol
Exact Mass346.03
IUPAC Nametrans-(2-chloro-6-methylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1cccc(Cl)c1COC(=O)[C@H]1[C@@H](C=C(Cl)Cl)C1(C)C
InChIInChI=1S/C16H17Cl3O2/c1-9-5-4-6-12(17)10(9)8-21-15(20)14-11(7-13(18)19)16(14,2)3/h4-7,11,14H,8H2,1-3H3/t11-,14-/m1/s1
InChIKeyCIWZOFKHAGKDSQ-BXUZGUMPSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.67
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(2-chloro-6-methylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-(2-chloro-6-methylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 154164961) is trans-(2-chloro-6-methylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-(2-chloro-6-methylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-(2-chloro-6-methylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is Cc1cccc(Cl)c1COC(=O)[C@H]1[C@@H](C=C(Cl)Cl)C1(C)C.
What is the InChIKey of trans-(2-chloro-6-methylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is CIWZOFKHAGKDSQ-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H17Cl3O2/c1-9-5-4-6-12(17)10(9)8-21-15(20)14-11(7-13(18)19)16(14,2)3/h4-7,11,14H,8H2,1-3H3/t11-,14-/m1/s1.
What are the key properties of trans-(2-chloro-6-methylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-(2-chloro-6-methylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 347.67 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2-chloro-6-methylphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 154164961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).