ethane;methanamine;1-methyl-4-(4-methylheptan-4-yl)benzene;(Z)-4-methyl-3-[(E)-2-[8-methyl-2-(trifluoromethyl)quinolin-5-yl]prop-1-enyl]hex-3-en-2-one

C39H57F3N2O — CID 143146853

IUPACethane;methanamine;1-methyl-4-(4-methylheptan-4-yl)benzene;(Z)-4-methyl-3-[(E)-2-[8-methyl-2-(trifluoromethyl)quinolin-5-yl]prop-1-enyl]hex-3-en-2-one
SMILESCC.CC/C(C)=C(/C=C(\C)c1ccc(C)c2nc(C(F)(F)F)ccc12)C(C)=O.CCCC(C)(CCC)c1ccc(C)cc1.CN
InChIInChI=1S/C21H22F3NO.C15H24.C2H6.CH5N/c1-6-12(2)18(15(5)26)11-14(4)16-8-7-13(3)20-17(16)9-10-19(25-20)21(22,23)24;1-5-11-15(4,12-6-2)14-9-7-13(3)8-10-14;2*1-2/h7-11H,6H2,1-5H3;7-10H,5-6,11-12H2,1-4H3;1-2H3;2H2,1H3/b14-11+,18-12-;;;
InChIKeyYVCRPKRYEQGKAP-WESAHPQFSA-N
MW626.89 g/mol
LogP11.73
Rot. Bonds9

About ethane;methanamine;1-methyl-4-(4-methylheptan-4-yl)benzene;(Z)-4-methyl-3-[(E)-2-[8-methyl-2-(trifluoromethyl)quinolin-5-yl]prop-1-enyl]hex-3-en-2-one

ethane;methanamine;1-methyl-4-(4-methylheptan-4-yl)benzene;(Z)-4-methyl-3-[(E)-2-[8-methyl-2-(trifluoromethyl)quinolin-5-yl]prop-1-enyl]hex-3-en-2-one (PubChem CID 143146853) has the molecular formula C39H57F3N2O and a molecular weight of 626.89 g/mol. Its IUPAC name is ethane;methanamine;1-methyl-4-(4-methylheptan-4-yl)benzene;(Z)-4-methyl-3-[(E)-2-[8-methyl-2-(trifluoromethyl)quinolin-5-yl]prop-1-enyl]hex-3-en-2-one.

Molecular Properties

Compound Nameethane;methanamine;1-methyl-4-(4-methylheptan-4-yl)benzene;(Z)-4-methyl-3-[(E)-2-[8-methyl-2-(trifluoromethyl)quinolin-5-yl]prop-1-enyl]hex-3-en-2-one
PubChem CID143146853
Molecular FormulaC39H57F3N2O
Molecular Weight626.89 g/mol
Exact Mass626.44
IUPAC Nameethane;methanamine;1-methyl-4-(4-methylheptan-4-yl)benzene;(Z)-4-methyl-3-[(E)-2-[8-methyl-2-(trifluoromethyl)quinolin-5-yl]prop-1-enyl]hex-3-en-2-one
SMILESCC.CC/C(C)=C(/C=C(\C)c1ccc(C)c2nc(C(F)(F)F)ccc12)C(C)=O.CCCC(C)(CCC)c1ccc(C)cc1.CN
InChIInChI=1S/C21H22F3NO.C15H24.C2H6.CH5N/c1-6-12(2)18(15(5)26)11-14(4)16-8-7-13(3)20-17(16)9-10-19(25-20)21(22,23)24;1-5-11-15(4,12-6-2)14-9-7-13(3)8-10-14;2*1-2/h7-11H,6H2,1-5H3;7-10H,5-6,11-12H2,1-4H3;1-2H3;2H2,1H3/b14-11+,18-12-;;;
InChIKeyYVCRPKRYEQGKAP-WESAHPQFSA-N
XLogP11.73
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.89
LogP ≤ 511.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;methanamine;1-methyl-4-(4-methylheptan-4-yl)benzene;(Z)-4-methyl-3-[(E)-2-[8-methyl-2-(trifluoromethyl)quinolin-5-yl]prop-1-enyl]hex-3-en-2-one with MolForge

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Related Compounds

(E)-N-(4-amino-2-tert-butylquinolin-6-yl)-3-(4-(trifluoromethyl)phenyl)acrylamide
CID 16049789
(E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]prop-2-enamide
CID 9951445
(E)-N-(4-amino-2-neopentylquinolin-6-yl)-3-(4-(trifluoromethyl)phenyl)acrylamide
CID 44417944
(E)-N-(4-(methylamino)-2-propylquinolin-6-yl)-3-(4-(trifluoromethyl)phenyl)acrylamide
CID 44417998
1-[4-[2,8-Bis(trifluoromethyl)-4-quinolyl]phenyl]ethanone
CID 16728098
3-methyl-12-[2-(trifluoromethyl)phenyl]-8,9,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11(7H)-one
CID 4041417
2-Methyl-7-(3-(trifluoromethyl)phenyl)quinoline
CID 44432669
(8-Methylacridin-4-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 149719463
2-Methyl-4-trifluoromethylbenzo[h]quinoline
CID 85824460
4-Difluoromethyl-2-methylbenzo[h]quinoline
CID 129750197
3-Tert-butyl-6-(2,2,2-trifluoroethyl)phenanthridine
CID 132507787
N-[3,5-bis(trifluoromethyl)phenyl]-2-(3,4-dimethylphenyl)quinoline-4-carboxamide
CID 1760314

Frequently Asked Questions

What is the IUPAC name of ethane;methanamine;1-methyl-4-(4-methylheptan-4-yl)benzene;(Z)-4-methyl-3-[(E)-2-[8-methyl-2-(trifluoromethyl)quinolin-5-yl]prop-1-enyl]hex-3-en-2-one?
The IUPAC name of ethane;methanamine;1-methyl-4-(4-methylheptan-4-yl)benzene;(Z)-4-methyl-3-[(E)-2-[8-methyl-2-(trifluoromethyl)quinolin-5-yl]prop-1-enyl]hex-3-en-2-one (CID 143146853) is ethane;methanamine;1-methyl-4-(4-methylheptan-4-yl)benzene;(Z)-4-methyl-3-[(E)-2-[8-methyl-2-(trifluoromethyl)quinolin-5-yl]prop-1-enyl]hex-3-en-2-one.
What is the SMILES notation for ethane;methanamine;1-methyl-4-(4-methylheptan-4-yl)benzene;(Z)-4-methyl-3-[(E)-2-[8-methyl-2-(trifluoromethyl)quinolin-5-yl]prop-1-enyl]hex-3-en-2-one?
The canonical SMILES for ethane;methanamine;1-methyl-4-(4-methylheptan-4-yl)benzene;(Z)-4-methyl-3-[(E)-2-[8-methyl-2-(trifluoromethyl)quinolin-5-yl]prop-1-enyl]hex-3-en-2-one is CC.CC/C(C)=C(/C=C(\C)c1ccc(C)c2nc(C(F)(F)F)ccc12)C(C)=O.CCCC(C)(CCC)c1ccc(C)cc1.CN.
What is the InChIKey of ethane;methanamine;1-methyl-4-(4-methylheptan-4-yl)benzene;(Z)-4-methyl-3-[(E)-2-[8-methyl-2-(trifluoromethyl)quinolin-5-yl]prop-1-enyl]hex-3-en-2-one?
The InChIKey is YVCRPKRYEQGKAP-WESAHPQFSA-N. The full InChI is InChI=1S/C21H22F3NO.C15H24.C2H6.CH5N/c1-6-12(2)18(15(5)26)11-14(4)16-8-7-13(3)20-17(16)9-10-19(25-20)21(22,23)24;1-5-11-15(4,12-6-2)14-9-7-13(3)8-10-14;2*1-2/h7-11H,6H2,1-5H3;7-10H,5-6,11-12H2,1-4H3;1-2H3;2H2,1H3/b14-11+,18-12-;;;.
What are the key properties of ethane;methanamine;1-methyl-4-(4-methylheptan-4-yl)benzene;(Z)-4-methyl-3-[(E)-2-[8-methyl-2-(trifluoromethyl)quinolin-5-yl]prop-1-enyl]hex-3-en-2-one?
ethane;methanamine;1-methyl-4-(4-methylheptan-4-yl)benzene;(Z)-4-methyl-3-[(E)-2-[8-methyl-2-(trifluoromethyl)quinolin-5-yl]prop-1-enyl]hex-3-en-2-one has a molecular weight of 626.89 g/mol, XLogP of 11.73, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanamine;1-methyl-4-(4-methylheptan-4-yl)benzene;(Z)-4-methyl-3-[(E)-2-[8-methyl-2-(trifluoromethyl)quinolin-5-yl]prop-1-enyl]hex-3-en-2-one is sourced from PubChem (CID 143146853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).