(E)-3-[2-chloro-6-(1-methylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one

C19H19ClF2N2O — CID 145029605

IUPAC(E)-3-[2-chloro-6-(1-methylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one
SMILESCn1cnc(-c2cccc(Cl)c2/C=C/C(=O)C2CCC(F)(F)CC2)c1
InChIInChI=1S/C19H19ClF2N2O/c1-24-11-17(23-12-24)15-3-2-4-16(20)14(15)5-6-18(25)13-7-9-19(21,22)10-8-13/h2-6,11-13H,7-10H2,1H3/b6-5+
InChIKeyUZCLTELKZKKEML-AATRIKPKSA-N
MW364.82 g/mol
LogP5.15
Rot. Bonds4

About (E)-3-[2-chloro-6-(1-methylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one

(E)-3-[2-chloro-6-(1-methylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one (PubChem CID 145029605) has the molecular formula C19H19ClF2N2O and a molecular weight of 364.82 g/mol. Its IUPAC name is (E)-3-[2-chloro-6-(1-methylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-chloro-6-(1-methylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one
PubChem CID145029605
Molecular FormulaC19H19ClF2N2O
Molecular Weight364.82 g/mol
Exact Mass364.12
IUPAC Name(E)-3-[2-chloro-6-(1-methylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one
SMILESCn1cnc(-c2cccc(Cl)c2/C=C/C(=O)C2CCC(F)(F)CC2)c1
InChIInChI=1S/C19H19ClF2N2O/c1-24-11-17(23-12-24)15-3-2-4-16(20)14(15)5-6-18(25)13-7-9-19(21,22)10-8-13/h2-6,11-13H,7-10H2,1H3/b6-5+
InChIKeyUZCLTELKZKKEML-AATRIKPKSA-N
XLogP5.15
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.82
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-6-(1-methylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2-chloro-6-(1-methylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one (CID 145029605) is (E)-3-[2-chloro-6-(1-methylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-chloro-6-(1-methylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-chloro-6-(1-methylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one is Cn1cnc(-c2cccc(Cl)c2/C=C/C(=O)C2CCC(F)(F)CC2)c1.
What is the InChIKey of (E)-3-[2-chloro-6-(1-methylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one?
The InChIKey is UZCLTELKZKKEML-AATRIKPKSA-N. The full InChI is InChI=1S/C19H19ClF2N2O/c1-24-11-17(23-12-24)15-3-2-4-16(20)14(15)5-6-18(25)13-7-9-19(21,22)10-8-13/h2-6,11-13H,7-10H2,1H3/b6-5+.
What are the key properties of (E)-3-[2-chloro-6-(1-methylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one?
(E)-3-[2-chloro-6-(1-methylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one has a molecular weight of 364.82 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-6-(1-methylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one is sourced from PubChem (CID 145029605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).