ethane;1-ethyl-4-fluorobenzene;prop-1-ene;(Z)-1,1,1-trifluoro-3-(4-methylpentylideneamino)-2-(4-methylphenyl)pent-3-en-2-ol

C31H45F4NO — CID 143372420

IUPACethane;1-ethyl-4-fluorobenzene;prop-1-ene;(Z)-1,1,1-trifluoro-3-(4-methylpentylideneamino)-2-(4-methylphenyl)pent-3-en-2-ol
SMILESC/C=C(\N=C\CCC(C)C)C(O)(c1ccc(C)cc1)C(F)(F)F.C=CC.CC.CCc1ccc(F)cc1
InChIInChI=1S/C18H24F3NO.C8H9F.C3H6.C2H6/c1-5-16(22-12-6-7-13(2)3)17(23,18(19,20)21)15-10-8-14(4)9-11-15;1-2-7-3-5-8(9)6-4-7;1-3-2;1-2/h5,8-13,23H,6-7H2,1-4H3;3-6H,2H2,1H3;3H,1H2,2H3;1-2H3/b16-5-,22-12+;;;
InChIKeyAVEPBKGXADDRKO-UMGIGLJWSA-N
MW523.70 g/mol
LogP9.76
Rot. Bonds7

About ethane;1-ethyl-4-fluorobenzene;prop-1-ene;(Z)-1,1,1-trifluoro-3-(4-methylpentylideneamino)-2-(4-methylphenyl)pent-3-en-2-ol

ethane;1-ethyl-4-fluorobenzene;prop-1-ene;(Z)-1,1,1-trifluoro-3-(4-methylpentylideneamino)-2-(4-methylphenyl)pent-3-en-2-ol (PubChem CID 143372420) has the molecular formula C31H45F4NO and a molecular weight of 523.70 g/mol. Its IUPAC name is ethane;1-ethyl-4-fluorobenzene;prop-1-ene;(Z)-1,1,1-trifluoro-3-(4-methylpentylideneamino)-2-(4-methylphenyl)pent-3-en-2-ol.

Molecular Properties

Compound Nameethane;1-ethyl-4-fluorobenzene;prop-1-ene;(Z)-1,1,1-trifluoro-3-(4-methylpentylideneamino)-2-(4-methylphenyl)pent-3-en-2-ol
PubChem CID143372420
Molecular FormulaC31H45F4NO
Molecular Weight523.70 g/mol
Exact Mass523.34
IUPAC Nameethane;1-ethyl-4-fluorobenzene;prop-1-ene;(Z)-1,1,1-trifluoro-3-(4-methylpentylideneamino)-2-(4-methylphenyl)pent-3-en-2-ol
SMILESC/C=C(\N=C\CCC(C)C)C(O)(c1ccc(C)cc1)C(F)(F)F.C=CC.CC.CCc1ccc(F)cc1
InChIInChI=1S/C18H24F3NO.C8H9F.C3H6.C2H6/c1-5-16(22-12-6-7-13(2)3)17(23,18(19,20)21)15-10-8-14(4)9-11-15;1-2-7-3-5-8(9)6-4-7;1-3-2;1-2/h5,8-13,23H,6-7H2,1-4H3;3-6H,2H2,1H3;3H,1H2,2H3;1-2H3/b16-5-,22-12+;;;
InChIKeyAVEPBKGXADDRKO-UMGIGLJWSA-N
XLogP9.76
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.70
LogP ≤ 59.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(2,3-Dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2-(trifluoromethyl)phenyl]ethenol;ethane
CID 177218721
[(2S)-3,4-dihydro-2H-pyrrol-2-yl]-diphenylmethanol
CID 134965207
(Z)-1,1,1-trifluoro-3-(4-methylpentylideneamino)-2-(4-methylphenyl)pent-3-en-2-ol
CID 143372421
1-[4-[2-(2,3-Dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2-(trifluoromethyl)phenyl]ethenol
CID 177218722
2-[4-(3,4-Dihydropyridin-6-yl)phenyl]propan-2-ol
CID 71217952
2-[4-[1-(Ethylideneamino)-2-methylbuta-1,3-dienyl]phenyl]propan-2-ol
CID 123221210
bis(4-fluorophenyl)methanol;N-[(Z)-1-cyclohexylbut-1-enyl]ethanimine;ethane
CID 142006547
1-[4-[2-(2,3-Dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2,6-dimethylphenyl]ethenol;ethane
CID 177218539
cyclobutylidene-[4-[(Z)-2-(2,3-dimethylphenyl)-3-(ethylideneamino)hept-3-enyl]-2,6-dimethylphenyl]methanol
CID 177996535
1-[4-[2-(2,3-Dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2,6-dimethylphenyl]ethenol
CID 177218540

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-4-fluorobenzene;prop-1-ene;(Z)-1,1,1-trifluoro-3-(4-methylpentylideneamino)-2-(4-methylphenyl)pent-3-en-2-ol?
The IUPAC name of ethane;1-ethyl-4-fluorobenzene;prop-1-ene;(Z)-1,1,1-trifluoro-3-(4-methylpentylideneamino)-2-(4-methylphenyl)pent-3-en-2-ol (CID 143372420) is ethane;1-ethyl-4-fluorobenzene;prop-1-ene;(Z)-1,1,1-trifluoro-3-(4-methylpentylideneamino)-2-(4-methylphenyl)pent-3-en-2-ol.
What is the SMILES notation for ethane;1-ethyl-4-fluorobenzene;prop-1-ene;(Z)-1,1,1-trifluoro-3-(4-methylpentylideneamino)-2-(4-methylphenyl)pent-3-en-2-ol?
The canonical SMILES for ethane;1-ethyl-4-fluorobenzene;prop-1-ene;(Z)-1,1,1-trifluoro-3-(4-methylpentylideneamino)-2-(4-methylphenyl)pent-3-en-2-ol is C/C=C(\N=C\CCC(C)C)C(O)(c1ccc(C)cc1)C(F)(F)F.C=CC.CC.CCc1ccc(F)cc1.
What is the InChIKey of ethane;1-ethyl-4-fluorobenzene;prop-1-ene;(Z)-1,1,1-trifluoro-3-(4-methylpentylideneamino)-2-(4-methylphenyl)pent-3-en-2-ol?
The InChIKey is AVEPBKGXADDRKO-UMGIGLJWSA-N. The full InChI is InChI=1S/C18H24F3NO.C8H9F.C3H6.C2H6/c1-5-16(22-12-6-7-13(2)3)17(23,18(19,20)21)15-10-8-14(4)9-11-15;1-2-7-3-5-8(9)6-4-7;1-3-2;1-2/h5,8-13,23H,6-7H2,1-4H3;3-6H,2H2,1H3;3H,1H2,2H3;1-2H3/b16-5-,22-12+;;;.
What are the key properties of ethane;1-ethyl-4-fluorobenzene;prop-1-ene;(Z)-1,1,1-trifluoro-3-(4-methylpentylideneamino)-2-(4-methylphenyl)pent-3-en-2-ol?
ethane;1-ethyl-4-fluorobenzene;prop-1-ene;(Z)-1,1,1-trifluoro-3-(4-methylpentylideneamino)-2-(4-methylphenyl)pent-3-en-2-ol has a molecular weight of 523.70 g/mol, XLogP of 9.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-4-fluorobenzene;prop-1-ene;(Z)-1,1,1-trifluoro-3-(4-methylpentylideneamino)-2-(4-methylphenyl)pent-3-en-2-ol is sourced from PubChem (CID 143372420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).