6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one;ethane

C31H43F2NO — CID 144504125

IUPAC6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one;ethane
SMILESC=Cc1ccc(/C(CC(C)(C)CCC(=O)c2cccc(C(C)(F)F)c2)=N/C)cc1C=C.CC.CC
InChIInChI=1S/C27H31F2NO.2C2H6/c1-7-19-12-13-21(16-20(19)8-2)24(30-6)18-26(3,4)15-14-25(31)22-10-9-11-23(17-22)27(5,28)29;2*1-2/h7-13,16-17H,1-2,14-15,18H2,3-6H3;2*1-2H3/b30-24+;;
InChIKeyLOMANPSFEYADSS-RNLCGDFESA-N
MW483.69 g/mol
LogP9.64
Rot. Bonds10

About 6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one;ethane

6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one;ethane (PubChem CID 144504125) has the molecular formula C31H43F2NO and a molecular weight of 483.69 g/mol. Its IUPAC name is 6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one;ethane.

Molecular Properties

Compound Name6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one;ethane
PubChem CID144504125
Molecular FormulaC31H43F2NO
Molecular Weight483.69 g/mol
Exact Mass483.33
IUPAC Name6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one;ethane
SMILESC=Cc1ccc(/C(CC(C)(C)CCC(=O)c2cccc(C(C)(F)F)c2)=N/C)cc1C=C.CC.CC
InChIInChI=1S/C27H31F2NO.2C2H6/c1-7-19-12-13-21(16-20(19)8-2)24(30-6)18-26(3,4)15-14-25(31)22-10-9-11-23(17-22)27(5,28)29;2*1-2/h7-13,16-17H,1-2,14-15,18H2,3-6H3;2*1-2H3/b30-24+;;
InChIKeyLOMANPSFEYADSS-RNLCGDFESA-N
XLogP9.64
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.69
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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3-Methylimino-2-[2-methyl-5-(trifluoromethyl)phenyl]-5-phenylcyclopentan-1-one
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1-[4-[4-Tert-butyl-2-(trifluoromethyl)phenyl]phenyl]ethanone
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CID 89219516
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CID 90180799
5-ethyl-3-[4-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one
CID 90202959
5-methyl-3-[4-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one
CID 90203277
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 90779371
11-[1-(4-But-1-en-2-ylcyclohexa-1,3-dien-1-yl)ethyl]-3-tert-butyl-8-[3-(trifluoromethyl)phenyl]-7-azaspiro[5.6]dodeca-7,10-dien-9-one
CID 90781260

Frequently Asked Questions

What is the IUPAC name of 6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one;ethane?
The IUPAC name of 6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one;ethane (CID 144504125) is 6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one;ethane.
What is the SMILES notation for 6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one;ethane?
The canonical SMILES for 6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one;ethane is C=Cc1ccc(/C(CC(C)(C)CCC(=O)c2cccc(C(C)(F)F)c2)=N/C)cc1C=C.CC.CC.
What is the InChIKey of 6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one;ethane?
The InChIKey is LOMANPSFEYADSS-RNLCGDFESA-N. The full InChI is InChI=1S/C27H31F2NO.2C2H6/c1-7-19-12-13-21(16-20(19)8-2)24(30-6)18-26(3,4)15-14-25(31)22-10-9-11-23(17-22)27(5,28)29;2*1-2/h7-13,16-17H,1-2,14-15,18H2,3-6H3;2*1-2H3/b30-24+;;.
What are the key properties of 6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one;ethane?
6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one;ethane has a molecular weight of 483.69 g/mol, XLogP of 9.64, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one;ethane is sourced from PubChem (CID 144504125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).