[3-[(3E,4Z)-3-[1-[(5-fluorocyclohepta-1,6-dien-1-yl)methylamino]ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]iminocyclohexa-1,5-dien-1-yl]methanol

C30H33F2N3O — CID 142199117

IUPAC[3-[(3E,4Z)-3-[1-[(5-fluorocyclohepta-1,6-dien-1-yl)methylamino]ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]iminocyclohexa-1,5-dien-1-yl]methanol
SMILESC=C(/N=C(\C=C/C)C(C)=C(/N=C1/C=C(CO)C=CC1)c1ccc(F)cc1)NCC1=CCCC(F)C=C1
InChIInChI=1S/C30H33F2N3O/c1-4-7-29(34-22(3)33-19-23-8-5-10-26(31)15-12-23)21(2)30(25-13-16-27(32)17-14-25)35-28-11-6-9-24(18-28)20-36/h4,6-9,12-18,26,33,36H,3,5,10-11,19-20H2,1-2H3/b7-4-,30-21?,34-29+,35-28+
InChIKeyUHPPLQYZJNTZRO-FDWHTDIJSA-N
MW489.61 g/mol
LogP6.57
Rot. Bonds9

About [3-[(3E,4Z)-3-[1-[(5-fluorocyclohepta-1,6-dien-1-yl)methylamino]ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]iminocyclohexa-1,5-dien-1-yl]methanol

[3-[(3E,4Z)-3-[1-[(5-fluorocyclohepta-1,6-dien-1-yl)methylamino]ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]iminocyclohexa-1,5-dien-1-yl]methanol (PubChem CID 142199117) has the molecular formula C30H33F2N3O and a molecular weight of 489.61 g/mol. Its IUPAC name is [3-[(3E,4Z)-3-[1-[(5-fluorocyclohepta-1,6-dien-1-yl)methylamino]ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]iminocyclohexa-1,5-dien-1-yl]methanol.

Molecular Properties

Compound Name[3-[(3E,4Z)-3-[1-[(5-fluorocyclohepta-1,6-dien-1-yl)methylamino]ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]iminocyclohexa-1,5-dien-1-yl]methanol
PubChem CID142199117
Molecular FormulaC30H33F2N3O
Molecular Weight489.61 g/mol
Exact Mass489.26
IUPAC Name[3-[(3E,4Z)-3-[1-[(5-fluorocyclohepta-1,6-dien-1-yl)methylamino]ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]iminocyclohexa-1,5-dien-1-yl]methanol
SMILESC=C(/N=C(\C=C/C)C(C)=C(/N=C1/C=C(CO)C=CC1)c1ccc(F)cc1)NCC1=CCCC(F)C=C1
InChIInChI=1S/C30H33F2N3O/c1-4-7-29(34-22(3)33-19-23-8-5-10-26(31)15-12-23)21(2)30(25-13-16-27(32)17-14-25)35-28-11-6-9-24(18-28)20-36/h4,6-9,12-18,26,33,36H,3,5,10-11,19-20H2,1-2H3/b7-4-,30-21?,34-29+,35-28+
InChIKeyUHPPLQYZJNTZRO-FDWHTDIJSA-N
XLogP6.57
TPSA56.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[(3E,4Z)-3-[1-[(5-fluorocyclohepta-1,6-dien-1-yl)methylamino]ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]iminocyclohexa-1,5-dien-1-yl]methanol with MolForge

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Related Compounds

(2R,3Z,5Z)-3-[C-[2-amino-2-(2-fluorophenyl)ethenyl]-N-methylcarbonimidoyl]hepta-3,5-dien-2-ol
CID 144562630
ethane;[3-[(1E,3E,4Z)-3-[1-[(5-fluorocyclohepta-1,6-dien-1-yl)methylamino]ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]iminocyclohexa-1,5-dien-1-yl]methanol
CID 142199116

Frequently Asked Questions

What is the IUPAC name of [3-[(3E,4Z)-3-[1-[(5-fluorocyclohepta-1,6-dien-1-yl)methylamino]ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]iminocyclohexa-1,5-dien-1-yl]methanol?
The IUPAC name of [3-[(3E,4Z)-3-[1-[(5-fluorocyclohepta-1,6-dien-1-yl)methylamino]ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]iminocyclohexa-1,5-dien-1-yl]methanol (CID 142199117) is [3-[(3E,4Z)-3-[1-[(5-fluorocyclohepta-1,6-dien-1-yl)methylamino]ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]iminocyclohexa-1,5-dien-1-yl]methanol.
What is the SMILES notation for [3-[(3E,4Z)-3-[1-[(5-fluorocyclohepta-1,6-dien-1-yl)methylamino]ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]iminocyclohexa-1,5-dien-1-yl]methanol?
The canonical SMILES for [3-[(3E,4Z)-3-[1-[(5-fluorocyclohepta-1,6-dien-1-yl)methylamino]ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]iminocyclohexa-1,5-dien-1-yl]methanol is C=C(/N=C(\C=C/C)C(C)=C(/N=C1/C=C(CO)C=CC1)c1ccc(F)cc1)NCC1=CCCC(F)C=C1.
What is the InChIKey of [3-[(3E,4Z)-3-[1-[(5-fluorocyclohepta-1,6-dien-1-yl)methylamino]ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]iminocyclohexa-1,5-dien-1-yl]methanol?
The InChIKey is UHPPLQYZJNTZRO-FDWHTDIJSA-N. The full InChI is InChI=1S/C30H33F2N3O/c1-4-7-29(34-22(3)33-19-23-8-5-10-26(31)15-12-23)21(2)30(25-13-16-27(32)17-14-25)35-28-11-6-9-24(18-28)20-36/h4,6-9,12-18,26,33,36H,3,5,10-11,19-20H2,1-2H3/b7-4-,30-21?,34-29+,35-28+.
What are the key properties of [3-[(3E,4Z)-3-[1-[(5-fluorocyclohepta-1,6-dien-1-yl)methylamino]ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]iminocyclohexa-1,5-dien-1-yl]methanol?
[3-[(3E,4Z)-3-[1-[(5-fluorocyclohepta-1,6-dien-1-yl)methylamino]ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]iminocyclohexa-1,5-dien-1-yl]methanol has a molecular weight of 489.61 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3E,4Z)-3-[1-[(5-fluorocyclohepta-1,6-dien-1-yl)methylamino]ethenylimino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dienyl]iminocyclohexa-1,5-dien-1-yl]methanol is sourced from PubChem (CID 142199117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).