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

C14H13Cl3O2 — CID 57006264

IUPAC3-chloro-1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(Cl)C1(C=C(Cl)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H13Cl3O2/c1-13(2)11(17)14(13,12(18)19)7-10(16)8-3-5-9(15)6-4-8/h3-7,11H,1-2H3,(H,18,19)
InChIKeyWWRXACOACNTHII-UHFFFAOYSA-N
MW319.62 g/mol
LogP4.64
Rot. Bonds3

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

3-chloro-1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 57006264) has the molecular formula C14H13Cl3O2 and a molecular weight of 319.62 g/mol. Its IUPAC name is 3-chloro-1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-chloro-1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID57006264
Molecular FormulaC14H13Cl3O2
Molecular Weight319.62 g/mol
Exact Mass318.00
IUPAC Name3-chloro-1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(Cl)C1(C=C(Cl)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H13Cl3O2/c1-13(2)11(17)14(13,12(18)19)7-10(16)8-3-5-9(15)6-4-8/h3-7,11H,1-2H3,(H,18,19)
InChIKeyWWRXACOACNTHII-UHFFFAOYSA-N
XLogP4.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.62
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-4-[(E)-1-chloro-2-iodoethenyl]benzene
CID 166064052
2-chloro-1-(4-chlorophenyl)prop-2-en-1-one;methanol
CID 143536672
[(1R,3S)-3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropyl] hydrogen carbonate
CID 88614320
4-chlorobenzoic acid;fluoromethane
CID 174932068
3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-diethylcyclopropane-1-carboxylic acid
CID 91209131
1-chloro-4-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]benzene
CID 12881547
1-[1-bromo-2-(2,2-dimethylcyclopropyl)ethenyl]-4-chlorobenzene;carbonochloridic acid
CID 88726851
4-chloro(13C)benzoic acid
CID 66995527
trans-(1R,3R)-3-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 88623794
2-(4-chlorophenyl)-2-oxoacetate
CID 18626556
2-(4-chlorophenyl)-N,N-dimethyl-2-oxoacetamide
CID 82113368
4-chloro-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)benzamide
CID 5065977

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-chloro-1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 57006264) is 3-chloro-1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-chloro-1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-chloro-1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(Cl)C1(C=C(Cl)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 3-chloro-1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is WWRXACOACNTHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl3O2/c1-13(2)11(17)14(13,12(18)19)7-10(16)8-3-5-9(15)6-4-8/h3-7,11H,1-2H3,(H,18,19).
What are the key properties of 3-chloro-1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-chloro-1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 319.62 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 57006264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).