2-[2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile

C23H25N3O3 — CID 157368477

IUPAC2-[2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESN#Cc1cnc(C(=O)Cc2ccc(C3(O)CCOCC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C23H25N3O3/c24-14-19-15-25-22(26-19)21(27)12-17-6-7-18(23(28)8-10-29-11-9-23)13-20(17)16-4-2-1-3-5-16/h4,6-7,13,15,28H,1-3,5,8-12H2,(H,25,26)
InChIKeyBJLWJIOCKJOYMW-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.66
Rot. Bonds5

About 2-[2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile

2-[2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 157368477) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
PubChem CID157368477
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name2-[2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESN#Cc1cnc(C(=O)Cc2ccc(C3(O)CCOCC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C23H25N3O3/c24-14-19-15-25-22(26-19)21(27)12-17-6-7-18(23(28)8-10-29-11-9-23)13-20(17)16-4-2-1-3-5-16/h4,6-7,13,15,28H,1-3,5,8-12H2,(H,25,26)
InChIKeyBJLWJIOCKJOYMW-UHFFFAOYSA-N
XLogP3.66
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-[5-[(2-cyanophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881419
2-[4-[2-[5-[(3-cyanophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881470
2-[4-[2-[5-(oxan-4-ylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881605
2-[4-[2-[5-[(4-cyanophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881964
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 149514339
2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
CID 157167640
5-[(5-formyl-1H-imidazol-2-yl)methyl]-2-phenylbenzoic acid
CID 23057634
2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dihydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386962
5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one
CID 58386976
2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-1H-imidazol-2-yl)ethanone
CID 58386979
2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386993
methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate
CID 58387013

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (CID 157368477) is 2-[2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is N#Cc1cnc(C(=O)Cc2ccc(C3(O)CCOCC3)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of 2-[2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The InChIKey is BJLWJIOCKJOYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c24-14-19-15-25-22(26-19)21(27)12-17-6-7-18(23(28)8-10-29-11-9-23)13-20(17)16-4-2-1-3-5-16/h4,6-7,13,15,28H,1-3,5,8-12H2,(H,25,26).
What are the key properties of 2-[2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
2-[2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 391.47 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 157368477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).