(3E,5E,7E)-2-[(Z)-3-butyl-2-propylhept-1-enyl]-6-ethyl-7-fluoroazocine

C23H36FN — CID 142120902

IUPAC(3E,5E,7E)-2-[(Z)-3-butyl-2-propylhept-1-enyl]-6-ethyl-7-fluoroazocine
SMILESCCCCC(CCCC)/C(=C\C1=N\C=C(F)/C(CC)=C/C=C\1)CCC
InChIInChI=1S/C23H36FN/c1-5-9-13-20(14-10-6-2)21(12-7-3)17-22-16-11-15-19(8-4)23(24)18-25-22/h11,15-18,20H,5-10,12-14H2,1-4H3/b15-11-,16-11-,19-15-,21-17-,22-16-,23-18+,23-19+,25-18-,25-22+
InChIKeySOZAITZPNHTCJU-NYIMQYEMSA-N
MW345.55 g/mol
LogP7.87
Rot. Bonds11

About (3E,5E,7E)-2-[(Z)-3-butyl-2-propylhept-1-enyl]-6-ethyl-7-fluoroazocine

(3E,5E,7E)-2-[(Z)-3-butyl-2-propylhept-1-enyl]-6-ethyl-7-fluoroazocine (PubChem CID 142120902) has the molecular formula C23H36FN and a molecular weight of 345.55 g/mol. Its IUPAC name is (3E,5E,7E)-2-[(Z)-3-butyl-2-propylhept-1-enyl]-6-ethyl-7-fluoroazocine.

Molecular Properties

Compound Name(3E,5E,7E)-2-[(Z)-3-butyl-2-propylhept-1-enyl]-6-ethyl-7-fluoroazocine
PubChem CID142120902
Molecular FormulaC23H36FN
Molecular Weight345.55 g/mol
Exact Mass345.28
IUPAC Name(3E,5E,7E)-2-[(Z)-3-butyl-2-propylhept-1-enyl]-6-ethyl-7-fluoroazocine
SMILESCCCCC(CCCC)/C(=C\C1=N\C=C(F)/C(CC)=C/C=C\1)CCC
InChIInChI=1S/C23H36FN/c1-5-9-13-20(14-10-6-2)21(12-7-3)17-22-16-11-15-19(8-4)23(24)18-25-22/h11,15-18,20H,5-10,12-14H2,1-4H3/b15-11-,16-11-,19-15-,21-17-,22-16-,23-18+,23-19+,25-18-,25-22+
InChIKeySOZAITZPNHTCJU-NYIMQYEMSA-N
XLogP7.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.55
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3E,5E,7E)-2-[(Z)-3-butyl-2-propylhept-1-enyl]-6-ethyl-7-fluoroazocine with MolForge

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Launch Full Analysis

Related Compounds

5-[1-[2,3-Dimethyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-2-methyl-3,4-dihydropyridine
CID 123280534
2-butyl-3-ethyl-6-fluoro-3H-azepine
CID 123565806
(6E,7E)-N-ethenyl-3-ethyl-2-fluoro-8-(2-fluoropropan-2-yl)-2-methyl-6-propylidenedeca-7,9-dien-5-imine
CID 166651414
N-[(E)-2-fluoroprop-1-enyl]-3,5,5-trimethyl-9-pent-2-enylbicyclo[4.2.2]deca-1(8),6-dien-2-imine
CID 166852242
1-(4,4-difluorocyclohexyl)-N-[(E)-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pent-1-enyl]ethanimine
CID 167149016
(3E,10Z)-8-ethyl-14-fluoro-5,10-dimethyl-3-[(3Z)-2-methylhepta-1,3,6-trien-3-yl]-7-methylidene-N-prop-2-enyl-8-propyltetradeca-3,10-dien-2-imine
CID 167265238
(5Z)-3-ethenyl-8-[(5E,7E)-5-fluoro-2,12-dimethyltrideca-1,3,5,7-tetraen-7-yl]-2,3,4,7-tetrahydroazocine
CID 169948391
(5Z,7E)-N-ethyl-8-fluoro-2,4-dimethyl-5-(2-methylbutyl)nona-5,7-dien-3-imine
CID 170260209
(E)-3-butan-2-yl-N-[(1E)-1-fluorobuta-1,3-dienyl]-4,9-dimethyldec-3-en-2-imine
CID 173651074
1-[6-(2-fluoro-3-methylhex-4-en-3-yl)cyclohexa-1,3-dien-1-yl]-N-[(E)-2-fluoroprop-1-enyl]ethanimine
CID 142357536
(8E,10Z)-6-ethyl-9-fluoro-N-methyl-7-methylidenedodeca-8,10-dien-5-imine
CID 143491216
(Z)-N-ethenyl-3-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-4,5-dimethylhept-3-en-2-imine
CID 144383744

Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E)-2-[(Z)-3-butyl-2-propylhept-1-enyl]-6-ethyl-7-fluoroazocine?
The IUPAC name of (3E,5E,7E)-2-[(Z)-3-butyl-2-propylhept-1-enyl]-6-ethyl-7-fluoroazocine (CID 142120902) is (3E,5E,7E)-2-[(Z)-3-butyl-2-propylhept-1-enyl]-6-ethyl-7-fluoroazocine.
What is the SMILES notation for (3E,5E,7E)-2-[(Z)-3-butyl-2-propylhept-1-enyl]-6-ethyl-7-fluoroazocine?
The canonical SMILES for (3E,5E,7E)-2-[(Z)-3-butyl-2-propylhept-1-enyl]-6-ethyl-7-fluoroazocine is CCCCC(CCCC)/C(=C\C1=N\C=C(F)/C(CC)=C/C=C\1)CCC.
What is the InChIKey of (3E,5E,7E)-2-[(Z)-3-butyl-2-propylhept-1-enyl]-6-ethyl-7-fluoroazocine?
The InChIKey is SOZAITZPNHTCJU-NYIMQYEMSA-N. The full InChI is InChI=1S/C23H36FN/c1-5-9-13-20(14-10-6-2)21(12-7-3)17-22-16-11-15-19(8-4)23(24)18-25-22/h11,15-18,20H,5-10,12-14H2,1-4H3/b15-11-,16-11-,19-15-,21-17-,22-16-,23-18+,23-19+,25-18-,25-22+.
What are the key properties of (3E,5E,7E)-2-[(Z)-3-butyl-2-propylhept-1-enyl]-6-ethyl-7-fluoroazocine?
(3E,5E,7E)-2-[(Z)-3-butyl-2-propylhept-1-enyl]-6-ethyl-7-fluoroazocine has a molecular weight of 345.55 g/mol, XLogP of 7.87, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E)-2-[(Z)-3-butyl-2-propylhept-1-enyl]-6-ethyl-7-fluoroazocine is sourced from PubChem (CID 142120902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).