5,5-dichloro-2-[cyano-(3,4-dichlorophenyl)methyl]-2-propan-2-yl-3-(trifluoromethyl)pent-4-enoic acid

C17H14Cl4F3NO2 — CID 54093113

IUPAC5,5-dichloro-2-[cyano-(3,4-dichlorophenyl)methyl]-2-propan-2-yl-3-(trifluoromethyl)pent-4-enoic acid
SMILESCC(C)C(C(=O)O)(C(C#N)c1ccc(Cl)c(Cl)c1)C(C=C(Cl)Cl)C(F)(F)F
InChIInChI=1S/C17H14Cl4F3NO2/c1-8(2)16(15(26)27,13(6-14(20)21)17(22,23)24)10(7-25)9-3-4-11(18)12(19)5-9/h3-6,8,10,13H,1-2H3,(H,26,27)
InChIKeyMVGDRXDDIYCMRO-UHFFFAOYSA-N
MW463.11 g/mol
LogP6.83
Rot. Bonds6

About 5,5-dichloro-2-[cyano-(3,4-dichlorophenyl)methyl]-2-propan-2-yl-3-(trifluoromethyl)pent-4-enoic acid

5,5-dichloro-2-[cyano-(3,4-dichlorophenyl)methyl]-2-propan-2-yl-3-(trifluoromethyl)pent-4-enoic acid (PubChem CID 54093113) has the molecular formula C17H14Cl4F3NO2 and a molecular weight of 463.11 g/mol. Its IUPAC name is 5,5-dichloro-2-[cyano-(3,4-dichlorophenyl)methyl]-2-propan-2-yl-3-(trifluoromethyl)pent-4-enoic acid.

Molecular Properties

Compound Name5,5-dichloro-2-[cyano-(3,4-dichlorophenyl)methyl]-2-propan-2-yl-3-(trifluoromethyl)pent-4-enoic acid
PubChem CID54093113
Molecular FormulaC17H14Cl4F3NO2
Molecular Weight463.11 g/mol
Exact Mass460.97
IUPAC Name5,5-dichloro-2-[cyano-(3,4-dichlorophenyl)methyl]-2-propan-2-yl-3-(trifluoromethyl)pent-4-enoic acid
SMILESCC(C)C(C(=O)O)(C(C#N)c1ccc(Cl)c(Cl)c1)C(C=C(Cl)Cl)C(F)(F)F
InChIInChI=1S/C17H14Cl4F3NO2/c1-8(2)16(15(26)27,13(6-14(20)21)17(22,23)24)10(7-25)9-3-4-11(18)12(19)5-9/h3-6,8,10,13H,1-2H3,(H,26,27)
InChIKeyMVGDRXDDIYCMRO-UHFFFAOYSA-N
XLogP6.83
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.11
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5,5-dichloro-2-[cyano-(3,4-dichlorophenyl)methyl]-2-propan-2-yl-3-(trifluoromethyl)pent-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-dichloro-2-[cyano-(3,4-dichlorophenyl)methyl]-2-propan-2-yl-3-(trifluoromethyl)pent-4-enoic acid?
The IUPAC name of 5,5-dichloro-2-[cyano-(3,4-dichlorophenyl)methyl]-2-propan-2-yl-3-(trifluoromethyl)pent-4-enoic acid (CID 54093113) is 5,5-dichloro-2-[cyano-(3,4-dichlorophenyl)methyl]-2-propan-2-yl-3-(trifluoromethyl)pent-4-enoic acid.
What is the SMILES notation for 5,5-dichloro-2-[cyano-(3,4-dichlorophenyl)methyl]-2-propan-2-yl-3-(trifluoromethyl)pent-4-enoic acid?
The canonical SMILES for 5,5-dichloro-2-[cyano-(3,4-dichlorophenyl)methyl]-2-propan-2-yl-3-(trifluoromethyl)pent-4-enoic acid is CC(C)C(C(=O)O)(C(C#N)c1ccc(Cl)c(Cl)c1)C(C=C(Cl)Cl)C(F)(F)F.
What is the InChIKey of 5,5-dichloro-2-[cyano-(3,4-dichlorophenyl)methyl]-2-propan-2-yl-3-(trifluoromethyl)pent-4-enoic acid?
The InChIKey is MVGDRXDDIYCMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl4F3NO2/c1-8(2)16(15(26)27,13(6-14(20)21)17(22,23)24)10(7-25)9-3-4-11(18)12(19)5-9/h3-6,8,10,13H,1-2H3,(H,26,27).
What are the key properties of 5,5-dichloro-2-[cyano-(3,4-dichlorophenyl)methyl]-2-propan-2-yl-3-(trifluoromethyl)pent-4-enoic acid?
5,5-dichloro-2-[cyano-(3,4-dichlorophenyl)methyl]-2-propan-2-yl-3-(trifluoromethyl)pent-4-enoic acid has a molecular weight of 463.11 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dichloro-2-[cyano-(3,4-dichlorophenyl)methyl]-2-propan-2-yl-3-(trifluoromethyl)pent-4-enoic acid is sourced from PubChem (CID 54093113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).