4,7-dimethylnonan-4-ol;ethane;ethene;[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-(4-methylazepan-1-yl)methanone

C39H60FN3O2 — CID 144754829

IUPAC4,7-dimethylnonan-4-ol;ethane;ethene;[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-(4-methylazepan-1-yl)methanone
SMILESC=C.CC.CC1CCCN(C(=O)c2cncn2Cc2ccccc2-c2ccc(F)cc2)CC1.CCCC(C)(O)CCC(C)CC
InChIInChI=1S/C24H26FN3O.C11H24O.C2H6.C2H4/c1-18-5-4-13-27(14-12-18)24(29)23-15-26-17-28(23)16-20-6-2-3-7-22(20)19-8-10-21(25)11-9-19;1-5-8-11(4,12)9-7-10(3)6-2;2*1-2/h2-3,6-11,15,17-18H,4-5,12-14,16H2,1H3;10,12H,5-9H2,1-4H3;1-2H3;1-2H2
InChIKeyXFHRQWZQPWSEAO-UHFFFAOYSA-N
MW621.93 g/mol
LogP10.19
Rot. Bonds10

About 4,7-dimethylnonan-4-ol;ethane;ethene;[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-(4-methylazepan-1-yl)methanone

4,7-dimethylnonan-4-ol;ethane;ethene;[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-(4-methylazepan-1-yl)methanone (PubChem CID 144754829) has the molecular formula C39H60FN3O2 and a molecular weight of 621.93 g/mol. Its IUPAC name is 4,7-dimethylnonan-4-ol;ethane;ethene;[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-(4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name4,7-dimethylnonan-4-ol;ethane;ethene;[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-(4-methylazepan-1-yl)methanone
PubChem CID144754829
Molecular FormulaC39H60FN3O2
Molecular Weight621.93 g/mol
Exact Mass621.47
IUPAC Name4,7-dimethylnonan-4-ol;ethane;ethene;[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-(4-methylazepan-1-yl)methanone
SMILESC=C.CC.CC1CCCN(C(=O)c2cncn2Cc2ccccc2-c2ccc(F)cc2)CC1.CCCC(C)(O)CCC(C)CC
InChIInChI=1S/C24H26FN3O.C11H24O.C2H6.C2H4/c1-18-5-4-13-27(14-12-18)24(29)23-15-26-17-28(23)16-20-6-2-3-7-22(20)19-8-10-21(25)11-9-19;1-5-8-11(4,12)9-7-10(3)6-2;2*1-2/h2-3,6-11,15,17-18H,4-5,12-14,16H2,1H3;10,12H,5-9H2,1-4H3;1-2H3;1-2H2
InChIKeyXFHRQWZQPWSEAO-UHFFFAOYSA-N
XLogP10.19
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.93
LogP ≤ 510.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethylnonan-4-ol;ethane;ethene;[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-(4-methylazepan-1-yl)methanone?
The IUPAC name of 4,7-dimethylnonan-4-ol;ethane;ethene;[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-(4-methylazepan-1-yl)methanone (CID 144754829) is 4,7-dimethylnonan-4-ol;ethane;ethene;[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-(4-methylazepan-1-yl)methanone.
What is the SMILES notation for 4,7-dimethylnonan-4-ol;ethane;ethene;[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-(4-methylazepan-1-yl)methanone?
The canonical SMILES for 4,7-dimethylnonan-4-ol;ethane;ethene;[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-(4-methylazepan-1-yl)methanone is C=C.CC.CC1CCCN(C(=O)c2cncn2Cc2ccccc2-c2ccc(F)cc2)CC1.CCCC(C)(O)CCC(C)CC.
What is the InChIKey of 4,7-dimethylnonan-4-ol;ethane;ethene;[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-(4-methylazepan-1-yl)methanone?
The InChIKey is XFHRQWZQPWSEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O.C11H24O.C2H6.C2H4/c1-18-5-4-13-27(14-12-18)24(29)23-15-26-17-28(23)16-20-6-2-3-7-22(20)19-8-10-21(25)11-9-19;1-5-8-11(4,12)9-7-10(3)6-2;2*1-2/h2-3,6-11,15,17-18H,4-5,12-14,16H2,1H3;10,12H,5-9H2,1-4H3;1-2H3;1-2H2.
What are the key properties of 4,7-dimethylnonan-4-ol;ethane;ethene;[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-(4-methylazepan-1-yl)methanone?
4,7-dimethylnonan-4-ol;ethane;ethene;[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-(4-methylazepan-1-yl)methanone has a molecular weight of 621.93 g/mol, XLogP of 10.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethylnonan-4-ol;ethane;ethene;[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-(4-methylazepan-1-yl)methanone is sourced from PubChem (CID 144754829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).