3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-diethylcyclopropane-1-carboxylic acid

C16H18Cl2O2 — CID 91209131

IUPAC3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-diethylcyclopropane-1-carboxylic acid
SMILESCCC1(CC)C(C=C(Cl)c2ccc(Cl)cc2)C1C(=O)O
InChIInChI=1S/C16H18Cl2O2/c1-3-16(4-2)12(14(16)15(19)20)9-13(18)10-5-7-11(17)8-6-10/h5-9,12,14H,3-4H2,1-2H3,(H,19,20)
InChIKeyDOHCGKDBBAYWFY-UHFFFAOYSA-N
MW313.22 g/mol
LogP5.06
Rot. Bonds5

About 3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-diethylcyclopropane-1-carboxylic acid

3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-diethylcyclopropane-1-carboxylic acid (PubChem CID 91209131) has the molecular formula C16H18Cl2O2 and a molecular weight of 313.22 g/mol. Its IUPAC name is 3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-diethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-diethylcyclopropane-1-carboxylic acid
PubChem CID91209131
Molecular FormulaC16H18Cl2O2
Molecular Weight313.22 g/mol
Exact Mass312.07
IUPAC Name3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-diethylcyclopropane-1-carboxylic acid
SMILESCCC1(CC)C(C=C(Cl)c2ccc(Cl)cc2)C1C(=O)O
InChIInChI=1S/C16H18Cl2O2/c1-3-16(4-2)12(14(16)15(19)20)9-13(18)10-5-7-11(17)8-6-10/h5-9,12,14H,3-4H2,1-2H3,(H,19,20)
InChIKeyDOHCGKDBBAYWFY-UHFFFAOYSA-N
XLogP5.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.22
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[(1R,3S)-3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropyl] hydrogen carbonate
CID 88614320
cis-(1S,3R)-N-(2-amino-1-cyclopropyl-2-oxoethyl)-3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 166297769
(3S)-3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 54049478
trans-ethyl (1R,3R)-3-[(Z)-2-chloro-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 12881554
1-chloro-4-[(E)-1-chloro-2-iodoethenyl]benzene
CID 166064052
3-chloro-1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 57006264
(E)-3-chloro-3-(4-chlorophenyl)prop-2-en-1-ol
CID 87277386
3-[2-bromo-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 54563404
1-chloro-4-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]benzene
CID 12881547
cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091534
1-[1-bromo-2-(2,2-dimethylcyclopropyl)ethenyl]-4-chlorobenzene;carbonochloridic acid
CID 88726851
3-[2-chloro-2-(4-ethoxyphenyl)ethenyl]-2,2-dimethyloxirane
CID 54502240

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-diethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-diethylcyclopropane-1-carboxylic acid (CID 91209131) is 3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-diethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-diethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-diethylcyclopropane-1-carboxylic acid is CCC1(CC)C(C=C(Cl)c2ccc(Cl)cc2)C1C(=O)O.
What is the InChIKey of 3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-diethylcyclopropane-1-carboxylic acid?
The InChIKey is DOHCGKDBBAYWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2O2/c1-3-16(4-2)12(14(16)15(19)20)9-13(18)10-5-7-11(17)8-6-10/h5-9,12,14H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-diethylcyclopropane-1-carboxylic acid?
3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-diethylcyclopropane-1-carboxylic acid has a molecular weight of 313.22 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-diethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 91209131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).