2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid

C22H23N3O4 — CID 146884029

IUPAC2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid
SMILESCC1(C)CC=C(c2cc(C(O)C(=O)O)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C22H23N3O4/c1-22(2)7-5-13(6-8-22)17-9-15(19(27)21(28)29)4-3-14(17)10-18(26)20-24-12-16(11-23)25-20/h3-5,9,12,19,27H,6-8,10H2,1-2H3,(H,24,25)(H,28,29)
InChIKeySUSFMOLAEPUWGJ-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.42
Rot. Bonds6

About 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid

2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid (PubChem CID 146884029) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid
PubChem CID146884029
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid
SMILESCC1(C)CC=C(c2cc(C(O)C(=O)O)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C22H23N3O4/c1-22(2)7-5-13(6-8-22)17-9-15(19(27)21(28)29)4-3-14(17)10-18(26)20-24-12-16(11-23)25-20/h3-5,9,12,19,27H,6-8,10H2,1-2H3,(H,24,25)(H,28,29)
InChIKeySUSFMOLAEPUWGJ-UHFFFAOYSA-N
XLogP3.42
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid with MolForge

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Related Compounds

2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46845425
4''-(2-(5-neopentyl-1H-imidazol-2-yl)ethyl)biphenyl-2-carboxylic acid
CID 25025858
2-[4-[2-[5-(3,3-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881643
2-[4-[2-[5-(2-ethyl-2-methylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881683
[4-[(5-Cyano-1H-imidazole-2-carbonyl)-amino]-3-(4,4-dimethyl-cyclohex-1-enyl)-phenyl]-hydroxy-acetic acid
CID 24875124
4''-(2-(5-tert-butyl-1H-imidazol-2-yl)ethyl)biphenyl-2-carboxylic acid
CID 46881644
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-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetic acid
CID 160859711
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
4-[(5-formyl-1H-imidazol-2-yl)methyl]-3-(1-hydroxybutyl)benzoic acid
CID 57160544
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid (CID 146884029) is 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid is CC1(C)CC=C(c2cc(C(O)C(=O)O)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid?
The InChIKey is SUSFMOLAEPUWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-22(2)7-5-13(6-8-22)17-9-15(19(27)21(28)29)4-3-14(17)10-18(26)20-24-12-16(11-23)25-20/h3-5,9,12,19,27H,6-8,10H2,1-2H3,(H,24,25)(H,28,29).
What are the key properties of 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid?
2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid has a molecular weight of 393.44 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 146884029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).