(3-chloro-4-phenylbut-2-enyl) 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate

C18H20Cl4O2 — CID 54328477

IUPAC(3-chloro-4-phenylbut-2-enyl) 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
SMILESCC1(C)C(CC(Cl)(Cl)Cl)C1C(=O)OCC=C(Cl)Cc1ccccc1
InChIInChI=1S/C18H20Cl4O2/c1-17(2)14(11-18(20,21)22)15(17)16(23)24-9-8-13(19)10-12-6-4-3-5-7-12/h3-8,14-15H,9-11H2,1-2H3
InChIKeySWQHIUQQARGBFF-UHFFFAOYSA-N
MW410.17 g/mol
LogP5.93
Rot. Bonds6

About (3-chloro-4-phenylbut-2-enyl) 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate

(3-chloro-4-phenylbut-2-enyl) 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate (PubChem CID 54328477) has the molecular formula C18H20Cl4O2 and a molecular weight of 410.17 g/mol. Its IUPAC name is (3-chloro-4-phenylbut-2-enyl) 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(3-chloro-4-phenylbut-2-enyl) 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
PubChem CID54328477
Molecular FormulaC18H20Cl4O2
Molecular Weight410.17 g/mol
Exact Mass408.02
IUPAC Name(3-chloro-4-phenylbut-2-enyl) 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
SMILESCC1(C)C(CC(Cl)(Cl)Cl)C1C(=O)OCC=C(Cl)Cc1ccccc1
InChIInChI=1S/C18H20Cl4O2/c1-17(2)14(11-18(20,21)22)15(17)16(23)24-9-8-13(19)10-12-6-4-3-5-7-12/h3-8,14-15H,9-11H2,1-2H3
InChIKeySWQHIUQQARGBFF-UHFFFAOYSA-N
XLogP5.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.17
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-methyl (1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
CID 12607838
cis-[2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] (1R,3R)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
CID 57144086
cis-benzyl (1R,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylate
CID 78324671
cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
CID 12901015
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
CID 12901016
trans-benzyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139984141
(3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12944761
trans-(3-phenylphenyl)methyl (1R,3R)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88777574
trans-(3-phenylphenyl)methyl (1R,3R)-3-[(E)-2,4-dichloro-3,3,4,4-tetrafluorobut-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88776843
[3-(2-phenylethenyl)phenyl]methyl 3-(1,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 173438641
trans-benzyl (1R,3S)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate
CID 118037345
[(E)-2-chloro-3-iodoprop-2-enyl]benzene
CID 88614127

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-phenylbut-2-enyl) 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate?
The IUPAC name of (3-chloro-4-phenylbut-2-enyl) 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate (CID 54328477) is (3-chloro-4-phenylbut-2-enyl) 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for (3-chloro-4-phenylbut-2-enyl) 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate?
The canonical SMILES for (3-chloro-4-phenylbut-2-enyl) 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate is CC1(C)C(CC(Cl)(Cl)Cl)C1C(=O)OCC=C(Cl)Cc1ccccc1.
What is the InChIKey of (3-chloro-4-phenylbut-2-enyl) 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate?
The InChIKey is SWQHIUQQARGBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl4O2/c1-17(2)14(11-18(20,21)22)15(17)16(23)24-9-8-13(19)10-12-6-4-3-5-7-12/h3-8,14-15H,9-11H2,1-2H3.
What are the key properties of (3-chloro-4-phenylbut-2-enyl) 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate?
(3-chloro-4-phenylbut-2-enyl) 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate has a molecular weight of 410.17 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-phenylbut-2-enyl) 2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 54328477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).