1-[5-[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-2-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]ethanone

C24H27FN2O — CID 123631141

IUPAC1-[5-[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-2-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]ethanone
SMILESCC/C=C(\C=N\C)c1ccc(/C(C)=N/C(C)c2ccc(F)cc2)cc1C(C)=O
InChIInChI=1S/C24H27FN2O/c1-6-7-21(15-26-5)23-13-10-20(14-24(23)18(4)28)17(3)27-16(2)19-8-11-22(25)12-9-19/h7-16H,6H2,1-5H3/b21-7+,26-15+,27-17+
InChIKeyVAVVQBKJCYEWOW-AHKDPEMQSA-N
MW378.49 g/mol
LogP6.09
Rot. Bonds7

About 1-[5-[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-2-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]ethanone

1-[5-[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-2-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]ethanone (PubChem CID 123631141) has the molecular formula C24H27FN2O and a molecular weight of 378.49 g/mol. Its IUPAC name is 1-[5-[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-2-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[5-[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-2-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]ethanone
PubChem CID123631141
Molecular FormulaC24H27FN2O
Molecular Weight378.49 g/mol
Exact Mass378.21
IUPAC Name1-[5-[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-2-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]ethanone
SMILESCC/C=C(\C=N\C)c1ccc(/C(C)=N/C(C)c2ccc(F)cc2)cc1C(C)=O
InChIInChI=1S/C24H27FN2O/c1-6-7-21(15-26-5)23-13-10-20(14-24(23)18(4)28)17(3)27-16(2)19-8-11-22(25)12-9-19/h7-16H,6H2,1-5H3/b21-7+,26-15+,27-17+
InChIKeyVAVVQBKJCYEWOW-AHKDPEMQSA-N
XLogP6.09
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.49
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-{3'-[1-(Dimethylamino)ethyl]-5-fluorobiphenyl-2-yl}ethanone
CID 50965845
2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-1-one
CID 22290558
1-[3-Fluoro-2-methyl-4-(2-piperidin-1-ylpyrrol-2-yl)phenyl]propan-1-one
CID 57234756
1-(7-fluoro-1H-isoindol-5-yl)-2,2-dimethylpropan-1-one
CID 58252550
7-fluoro-6-propan-2-yl-4H-isoquinolin-1-one
CID 58333530
[2-ethyl-4-[(E)-methoxyiminomethyl]phenyl]-(4-fluorophenyl)methanone
CID 58785106
5-[2-(2,3-Difluorophenyl)ethynyl]isoindol-1-one
CID 66706130
5-[2-(3-Fluorophenyl)ethynyl]isoindol-1-one
CID 66706226
5-[2-(3,4-Difluorophenyl)ethynyl]isoindol-1-one
CID 66706228
[2-Ethyl-4-(methoxyiminomethyl)phenyl]-(4-fluorophenyl)methanone
CID 72423345
3-(2-ethyl-4-fluorophenyl)-1-[5-[N-ethyl-C-(pyrrolidin-1-ylmethyl)carbonimidoyl]-2,4-dimethylphenyl]propan-1-one
CID 89219516
5-fluoro-3-(4-methylphenyl)-4H-isoquinolin-1-one
CID 90202915

Frequently Asked Questions

What is the IUPAC name of 1-[5-[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-2-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]ethanone?
The IUPAC name of 1-[5-[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-2-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]ethanone (CID 123631141) is 1-[5-[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-2-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[5-[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-2-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[5-[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-2-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]ethanone is CC/C=C(\C=N\C)c1ccc(/C(C)=N/C(C)c2ccc(F)cc2)cc1C(C)=O.
What is the InChIKey of 1-[5-[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-2-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]ethanone?
The InChIKey is VAVVQBKJCYEWOW-AHKDPEMQSA-N. The full InChI is InChI=1S/C24H27FN2O/c1-6-7-21(15-26-5)23-13-10-20(14-24(23)18(4)28)17(3)27-16(2)19-8-11-22(25)12-9-19/h7-16H,6H2,1-5H3/b21-7+,26-15+,27-17+.
What are the key properties of 1-[5-[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-2-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]ethanone?
1-[5-[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-2-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]ethanone has a molecular weight of 378.49 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-2-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]ethanone is sourced from PubChem (CID 123631141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).