3-fluoro-5-[4-methyl-3-(1-phenylpent-1-enoxy)cyclohex-3-en-1-yl]benzonitrile

C25H26FNO — CID 91213192

IUPAC3-fluoro-5-[4-methyl-3-(1-phenylpent-1-enoxy)cyclohex-3-en-1-yl]benzonitrile
SMILESCCCC=C(OC1=C(C)CCC(c2cc(F)cc(C#N)c2)C1)c1ccccc1
InChIInChI=1S/C25H26FNO/c1-3-4-10-24(20-8-6-5-7-9-20)28-25-16-21(12-11-18(25)2)22-13-19(17-27)14-23(26)15-22/h5-10,13-15,21H,3-4,11-12,16H2,1-2H3
InChIKeyNMMVNBMBUUOKLC-UHFFFAOYSA-N
MW375.49 g/mol
LogP7.10
Rot. Bonds6

About 3-fluoro-5-[4-methyl-3-(1-phenylpent-1-enoxy)cyclohex-3-en-1-yl]benzonitrile

3-fluoro-5-[4-methyl-3-(1-phenylpent-1-enoxy)cyclohex-3-en-1-yl]benzonitrile (PubChem CID 91213192) has the molecular formula C25H26FNO and a molecular weight of 375.49 g/mol. Its IUPAC name is 3-fluoro-5-[4-methyl-3-(1-phenylpent-1-enoxy)cyclohex-3-en-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[4-methyl-3-(1-phenylpent-1-enoxy)cyclohex-3-en-1-yl]benzonitrile
PubChem CID91213192
Molecular FormulaC25H26FNO
Molecular Weight375.49 g/mol
Exact Mass375.20
IUPAC Name3-fluoro-5-[4-methyl-3-(1-phenylpent-1-enoxy)cyclohex-3-en-1-yl]benzonitrile
SMILESCCCC=C(OC1=C(C)CCC(c2cc(F)cc(C#N)c2)C1)c1ccccc1
InChIInChI=1S/C25H26FNO/c1-3-4-10-24(20-8-6-5-7-9-20)28-25-16-21(12-11-18(25)2)22-13-19(17-27)14-23(26)15-22/h5-10,13-15,21H,3-4,11-12,16H2,1-2H3
InChIKeyNMMVNBMBUUOKLC-UHFFFAOYSA-N
XLogP7.10
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-(3-Cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2(5H)-ylidene)malononitrile
CID 11674067
2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]propanedinitrile
CID 4244802
2-[3-Cyano-5-(2,4-difluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile
CID 21337671
2-amino-4,6-diphenyl-4H-pyran-3,5-dicarbonitrile
CID 356685
4-Ethyl-2,5,5-triphenyl-4,5-dihydrofuran-3-carbonitrile
CID 12176593
2,4,5-Triphenyl-5-propyl-4,5-dihydrofuran-3-carbonitrile
CID 12176598
1-(4-fluorophenyl)-1-(4-methylpentyl)-3H-2-benzofuran-5-carbonitrile;hydrobromide
CID 45263392
2-amino-4-(4-fluorophenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
CID 10567548
2-[5-[1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]acetonitrile
CID 22394512
(5Z)-2-(4-fluorophenyl)-2-methyl-5-pentylidene-3,4-diphenylfuran
CID 101378469
(5Z)-5-benzylidene-2-(4-fluorophenyl)-2-methyl-3,4-dipropylfuran
CID 101378471
(2S,4R)-2-hydroxy-4,6-diphenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile
CID 102170006

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[4-methyl-3-(1-phenylpent-1-enoxy)cyclohex-3-en-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-5-[4-methyl-3-(1-phenylpent-1-enoxy)cyclohex-3-en-1-yl]benzonitrile (CID 91213192) is 3-fluoro-5-[4-methyl-3-(1-phenylpent-1-enoxy)cyclohex-3-en-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[4-methyl-3-(1-phenylpent-1-enoxy)cyclohex-3-en-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[4-methyl-3-(1-phenylpent-1-enoxy)cyclohex-3-en-1-yl]benzonitrile is CCCC=C(OC1=C(C)CCC(c2cc(F)cc(C#N)c2)C1)c1ccccc1.
What is the InChIKey of 3-fluoro-5-[4-methyl-3-(1-phenylpent-1-enoxy)cyclohex-3-en-1-yl]benzonitrile?
The InChIKey is NMMVNBMBUUOKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO/c1-3-4-10-24(20-8-6-5-7-9-20)28-25-16-21(12-11-18(25)2)22-13-19(17-27)14-23(26)15-22/h5-10,13-15,21H,3-4,11-12,16H2,1-2H3.
What are the key properties of 3-fluoro-5-[4-methyl-3-(1-phenylpent-1-enoxy)cyclohex-3-en-1-yl]benzonitrile?
3-fluoro-5-[4-methyl-3-(1-phenylpent-1-enoxy)cyclohex-3-en-1-yl]benzonitrile has a molecular weight of 375.49 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[4-methyl-3-(1-phenylpent-1-enoxy)cyclohex-3-en-1-yl]benzonitrile is sourced from PubChem (CID 91213192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).