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

C34H42F3NO — CID 90781260

IUPAC11-[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
SMILESC=C(CC)C1=CC=C(C(C)C2=CC(=O)C(c3cccc(C(F)(F)F)c3)=NC3(CCC(C(C)(C)C)CC3)C2)CC1
InChIInChI=1S/C34H42F3NO/c1-7-22(2)24-11-13-25(14-12-24)23(3)27-20-30(39)31(26-9-8-10-29(19-26)34(35,36)37)38-33(21-27)17-15-28(16-18-33)32(4,5)6/h8-11,13,19-20,23,28H,2,7,12,14-18,21H2,1,3-6H3
InChIKeyCSYVSEOPWMXCDW-UHFFFAOYSA-N
MW537.71 g/mol
LogP9.62
Rot. Bonds5

About 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

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 (PubChem CID 90781260) has the molecular formula C34H42F3NO and a molecular weight of 537.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-[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
PubChem CID90781260
Molecular FormulaC34H42F3NO
Molecular Weight537.71 g/mol
Exact Mass537.32
IUPAC Name11-[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
SMILESC=C(CC)C1=CC=C(C(C)C2=CC(=O)C(c3cccc(C(F)(F)F)c3)=NC3(CCC(C(C)(C)C)CC3)C2)CC1
InChIInChI=1S/C34H42F3NO/c1-7-22(2)24-11-13-25(14-12-24)23(3)27-20-30(39)31(26-9-8-10-29(19-26)34(35,36)37)38-33(21-27)17-15-28(16-18-33)32(4,5)6/h8-11,13,19-20,23,28H,2,7,12,14-18,21H2,1,3-6H3
InChIKeyCSYVSEOPWMXCDW-UHFFFAOYSA-N
XLogP9.62
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.71
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

8-(3,5-Difluorophenyl)-3-(2-methylbutan-2-yl)-11-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-7-azaspiro[5.6]dodeca-7,10-dien-9-one
CID 90776515
2-(5-Methyl-1-methylimino-1-phenylhex-2-en-2-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one
CID 91391948
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 91410557
3-tert-butyl-12-methyl-11-[[4-[C-methyl-N-(3-methylbutyl)carbonimidoyl]phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-7-azaspiro[5.6]dodec-7-en-9-one
CID 91452225
8-Tert-butyl-2-(3,5-difluorophenyl)-4-methyl-4-[1-[4-(1-oxohex-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethyl]-1-azaspiro[4.5]dec-1-en-3-one
CID 91580513
3-(2-Ethyl-1-fluoroheptylidene)-2,4,7,7-tetramethyl-4-[3-(trifluoromethyl)phenyl]-6,8-dihydroquinolin-5-one
CID 123525542
1-(4-Tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one;ethene;methane;1-propan-2-yl-4-propylbenzene
CID 143971038
6-[3,4-Bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one;ethane
CID 144504125
(1-methyl-3,4-dihydrocyclohepta[c]pyridin-8-yl)-[(3S,4R)-4-methyl-3-[4-(trifluoromethyl)phenyl]cyclohexyl]methanone
CID 145019884
1-(5-Tert-butyloctan-2-ylimino)-1-[3-(trifluoromethyl)phenyl]propan-2-one
CID 143970442
1-(4-Tert-butyl-1-methylcyclohexyl)imino-1-(4-fluorophenyl)propan-2-one
CID 143970551
1-(4-Tert-butyl-1-methylcyclohexyl)imino-1-[3-(trifluoromethyl)phenyl]propan-2-one
CID 143971039

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CC)C1=CC=C(C(C)C2=CC(=O)C(c3cccc(C(F)(F)F)c3)=NC3(CCC(C(C)(C)C)CC3)C2)CC1.
What is the InChIKey of 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?
The InChIKey is CSYVSEOPWMXCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3NO/c1-7-22(2)24-11-13-25(14-12-24)23(3)27-20-30(39)31(26-9-8-10-29(19-26)34(35,36)37)38-33(21-27)17-15-28(16-18-33)32(4,5)6/h8-11,13,19-20,23,28H,2,7,12,14-18,21H2,1,3-6H3.
What are the key properties of 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?
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 has a molecular weight of 537.71 g/mol, XLogP of 9.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90781260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).