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

C21H25ClF2N2O — CID 145029604

IUPAC(E)-3-[2-chloro-6-(1-methylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one;ethane
SMILESCC.Cn1cnc(-c2cccc(Cl)c2/C=C/C(=O)C2CCC(F)(F)CC2)c1
InChIInChI=1S/C19H19ClF2N2O.C2H6/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;1-2/h2-6,11-13H,7-10H2,1H3;1-2H3/b6-5+;
InChIKeyBCHOGEDSEYHYLV-IPZCTEOASA-N
MW394.89 g/mol
LogP6.17
Rot. Bonds4

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

(E)-3-[2-chloro-6-(1-methylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one;ethane (PubChem CID 145029604) has the molecular formula C21H25ClF2N2O and a molecular weight of 394.89 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;ethane.

Molecular Properties

Compound Name(E)-3-[2-chloro-6-(1-methylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one;ethane
PubChem CID145029604
Molecular FormulaC21H25ClF2N2O
Molecular Weight394.89 g/mol
Exact Mass394.16
IUPAC Name(E)-3-[2-chloro-6-(1-methylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one;ethane
SMILESCC.Cn1cnc(-c2cccc(Cl)c2/C=C/C(=O)C2CCC(F)(F)CC2)c1
InChIInChI=1S/C19H19ClF2N2O.C2H6/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;1-2/h2-6,11-13H,7-10H2,1H3;1-2H3/b6-5+;
InChIKeyBCHOGEDSEYHYLV-IPZCTEOASA-N
XLogP6.17
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.89
LogP ≤ 56.17
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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Related Compounds

N-[(3-chloro-2-methylphenyl)methyl]-2-[2-(2,4-difluorophenyl)-3-methylimidazol-4-yl]acetamide
CID 56679991
2-(4-Chlorophenyl)-8-decanoyl-7-methylimidazo[1,2-a]pyrimidin-5-one
CID 155546566
[2-Amino-4-(2-chlorophenyl)imidazol-1-yl]-(3-chlorophenyl)methanone
CID 168277716
7-{[2-Chloro-3-(trifluoromethyl)phenyl]carbonyl}-3-(2-methylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine
CID 49785368
N-[5-(4-chlorophenyl)-1-methyl-1H-imidazol-2-yl]-4-fluorobenzamide
CID 4681379
3-chloro-N-(1-methyl-5-phenylimidazol-2-yl)benzamide
CID 168288433
2-chloro-N-(1-methyl-5-phenylimidazol-2-yl)benzamide
CID 168291748
US10233190, Example 1287
CID 66558202
US10233190, Example 1334
CID 66558291
US10233190, Example 1353
CID 70874852
N-[5-(3-chlorophenyl)-1-methylimidazol-2-yl]-4-fluorobenzamide
CID 35263976
4-chloro-N-(1-methyl-5-phenylimidazol-2-yl)benzamide
CID 168272291

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;ethane?
The IUPAC name of (E)-3-[2-chloro-6-(1-methylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one;ethane (CID 145029604) is (E)-3-[2-chloro-6-(1-methylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one;ethane.
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;ethane?
The canonical SMILES for (E)-3-[2-chloro-6-(1-methylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one;ethane is CC.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;ethane?
The InChIKey is BCHOGEDSEYHYLV-IPZCTEOASA-N. The full InChI is InChI=1S/C19H19ClF2N2O.C2H6/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;1-2/h2-6,11-13H,7-10H2,1H3;1-2H3/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;ethane?
(E)-3-[2-chloro-6-(1-methylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one;ethane has a molecular weight of 394.89 g/mol, XLogP of 6.17, 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;ethane is sourced from PubChem (CID 145029604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).