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

C34H45F2N3O — CID 142199116

IUPACethane;[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
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.CC.CC
InChIInChI=1S/C30H33F2N3O.2C2H6/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;2*1-2/h4,6-9,12-18,26,33,36H,3,5,10-11,19-20H2,1-2H3;2*1-2H3/b7-4-,30-21+,34-29+,35-28-;;
InChIKeyHWZPESZFSZWWIP-HZBRDWQTSA-N
MW549.75 g/mol
LogP8.62
Rot. Bonds9

About 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

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 (PubChem CID 142199116) has the molecular formula C34H45F2N3O and a molecular weight of 549.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;[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
PubChem CID142199116
Molecular FormulaC34H45F2N3O
Molecular Weight549.75 g/mol
Exact Mass549.35
IUPAC Nameethane;[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
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.CC.CC
InChIInChI=1S/C30H33F2N3O.2C2H6/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;2*1-2/h4,6-9,12-18,26,33,36H,3,5,10-11,19-20H2,1-2H3;2*1-2H3/b7-4-,30-21+,34-29+,35-28-;;
InChIKeyHWZPESZFSZWWIP-HZBRDWQTSA-N
XLogP8.62
TPSA56.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.75
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.CC.CC.
What is the InChIKey of 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?
The InChIKey is HWZPESZFSZWWIP-HZBRDWQTSA-N. The full InChI is InChI=1S/C30H33F2N3O.2C2H6/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;2*1-2/h4,6-9,12-18,26,33,36H,3,5,10-11,19-20H2,1-2H3;2*1-2H3/b7-4-,30-21+,34-29+,35-28-;;.
What are the key properties of 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?
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 has a molecular weight of 549.75 g/mol, XLogP of 8.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142199116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).