(4Z,6E)-6,8-difluoro-1-(6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)nona-4,6,8-trien-2-one

C17H20F2N2O — CID 142205984

IUPAC(4Z,6E)-6,8-difluoro-1-(6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)nona-4,6,8-trien-2-one
SMILESC=C(F)/C=C(F)\C=C/CC(=O)Cc1nc2c([nH]1)CC(C)CC2
InChIInChI=1S/C17H20F2N2O/c1-11-6-7-15-16(8-11)21-17(20-15)10-14(22)5-3-4-13(19)9-12(2)18/h3-4,9,11H,2,5-8,10H2,1H3,(H,20,21)/b4-3-,13-9+
InChIKeyCJHFRIBVFSOPGR-VGMAVWSOSA-N
MW306.36 g/mol
LogP3.93
Rot. Bonds6

About (4Z,6E)-6,8-difluoro-1-(6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)nona-4,6,8-trien-2-one

(4Z,6E)-6,8-difluoro-1-(6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)nona-4,6,8-trien-2-one (PubChem CID 142205984) has the molecular formula C17H20F2N2O and a molecular weight of 306.36 g/mol. Its IUPAC name is (4Z,6E)-6,8-difluoro-1-(6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)nona-4,6,8-trien-2-one.

Molecular Properties

Compound Name(4Z,6E)-6,8-difluoro-1-(6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)nona-4,6,8-trien-2-one
PubChem CID142205984
Molecular FormulaC17H20F2N2O
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(4Z,6E)-6,8-difluoro-1-(6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)nona-4,6,8-trien-2-one
SMILESC=C(F)/C=C(F)\C=C/CC(=O)Cc1nc2c([nH]1)CC(C)CC2
InChIInChI=1S/C17H20F2N2O/c1-11-6-7-15-16(8-11)21-17(20-15)10-14(22)5-3-4-13(19)9-12(2)18/h3-4,9,11H,2,5-8,10H2,1H3,(H,20,21)/b4-3-,13-9+
InChIKeyCJHFRIBVFSOPGR-VGMAVWSOSA-N
XLogP3.93
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-6,8-difluoro-1-(6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)nona-4,6,8-trien-2-one?
The IUPAC name of (4Z,6E)-6,8-difluoro-1-(6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)nona-4,6,8-trien-2-one (CID 142205984) is (4Z,6E)-6,8-difluoro-1-(6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)nona-4,6,8-trien-2-one.
What is the SMILES notation for (4Z,6E)-6,8-difluoro-1-(6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)nona-4,6,8-trien-2-one?
The canonical SMILES for (4Z,6E)-6,8-difluoro-1-(6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)nona-4,6,8-trien-2-one is C=C(F)/C=C(F)\C=C/CC(=O)Cc1nc2c([nH]1)CC(C)CC2.
What is the InChIKey of (4Z,6E)-6,8-difluoro-1-(6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)nona-4,6,8-trien-2-one?
The InChIKey is CJHFRIBVFSOPGR-VGMAVWSOSA-N. The full InChI is InChI=1S/C17H20F2N2O/c1-11-6-7-15-16(8-11)21-17(20-15)10-14(22)5-3-4-13(19)9-12(2)18/h3-4,9,11H,2,5-8,10H2,1H3,(H,20,21)/b4-3-,13-9+.
What are the key properties of (4Z,6E)-6,8-difluoro-1-(6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)nona-4,6,8-trien-2-one?
(4Z,6E)-6,8-difluoro-1-(6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)nona-4,6,8-trien-2-one has a molecular weight of 306.36 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-6,8-difluoro-1-(6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)nona-4,6,8-trien-2-one is sourced from PubChem (CID 142205984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).