3-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

C19H18Cl4O — CID 155660928

IUPAC3-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC(=O)C(C)=C(C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)C1
InChIInChI=1S/C19H18Cl4O/c1-9(2)11-6-15(10(3)16(24)7-11)18-17(19(18,22)23)12-4-13(20)8-14(21)5-12/h4-5,8,11,17-18H,1,6-7H2,2-3H3
InChIKeyHEQVRRMLHNLLEL-UHFFFAOYSA-N
MW404.16 g/mol
LogP6.75
Rot. Bonds3

About 3-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

3-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 155660928) has the molecular formula C19H18Cl4O and a molecular weight of 404.16 g/mol. Its IUPAC name is 3-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID155660928
Molecular FormulaC19H18Cl4O
Molecular Weight404.16 g/mol
Exact Mass402.01
IUPAC Name3-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC(=O)C(C)=C(C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)C1
InChIInChI=1S/C19H18Cl4O/c1-9(2)11-6-15(10(3)16(24)7-11)18-17(19(18,22)23)12-4-13(20)8-14(21)5-12/h4-5,8,11,17-18H,1,6-7H2,2-3H3
InChIKeyHEQVRRMLHNLLEL-UHFFFAOYSA-N
XLogP6.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.16
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of 3-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (CID 155660928) is 3-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 3-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is C=C(C)C1CC(=O)C(C)=C(C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)C1.
What is the InChIKey of 3-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is HEQVRRMLHNLLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl4O/c1-9(2)11-6-15(10(3)16(24)7-11)18-17(19(18,22)23)12-4-13(20)8-14(21)5-12/h4-5,8,11,17-18H,1,6-7H2,2-3H3.
What are the key properties of 3-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
3-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 404.16 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 155660928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).