[4-hydroxy-4-(1H-imidazol-5-yl)cyclohexyl] benzoate

C16H18N2O3 — CID 118160799

IUPAC[4-hydroxy-4-(1H-imidazol-5-yl)cyclohexyl] benzoate
SMILESO=C(OC1CCC(O)(c2cnc[nH]2)CC1)c1ccccc1
InChIInChI=1S/C16H18N2O3/c19-15(12-4-2-1-3-5-12)21-13-6-8-16(20,9-7-13)14-10-17-11-18-14/h1-5,10-11,13,20H,6-9H2,(H,17,18)
InChIKeyBKFXMXMOBCPYRO-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.40
Rot. Bonds3

About [4-hydroxy-4-(1H-imidazol-5-yl)cyclohexyl] benzoate

[4-hydroxy-4-(1H-imidazol-5-yl)cyclohexyl] benzoate (PubChem CID 118160799) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is [4-hydroxy-4-(1H-imidazol-5-yl)cyclohexyl] benzoate.

Molecular Properties

Compound Name[4-hydroxy-4-(1H-imidazol-5-yl)cyclohexyl] benzoate
PubChem CID118160799
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name[4-hydroxy-4-(1H-imidazol-5-yl)cyclohexyl] benzoate
SMILESO=C(OC1CCC(O)(c2cnc[nH]2)CC1)c1ccccc1
InChIInChI=1S/C16H18N2O3/c19-15(12-4-2-1-3-5-12)21-13-6-8-16(20,9-7-13)14-10-17-11-18-14/h1-5,10-11,13,20H,6-9H2,(H,17,18)
InChIKeyBKFXMXMOBCPYRO-UHFFFAOYSA-N
XLogP2.40
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2R)-4-hydroxy-4-(1H-imidazol-5-yl)-2-methylcyclohexyl] benzoate
CID 118160790
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
(4-methoxycyclohexyl) benzoate
CID 101493670
[4-(dibenzylamino)cyclohexyl] benzoate
CID 58137959
[(1R,3S)-4,4-difluoro-3-methoxycyclohexyl] benzoate
CID 168761875
(4-cyclohexylcyclohexyl) benzoate
CID 20686453
[(3S)-pyrrolidin-1-ium-3-yl] benzoate chloride
CID 11160510
ethyl 4-hydroxy-4-(1H-imidazol-5-yl)-1-methylcyclohexane-1-carboxylate
CID 118160811
3-(4,4-dimethylcyclohexyl)oxycarbonylbenzoic acid
CID 139774973
[(1S,3S)-3-hydroxycyclopentyl] benzoate
CID 177453571
(4-oxocycloheptyl) benzoate
CID 24971560
[1-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxycarbonyloxy-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 67852784

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(1H-imidazol-5-yl)cyclohexyl] benzoate?
The IUPAC name of [4-hydroxy-4-(1H-imidazol-5-yl)cyclohexyl] benzoate (CID 118160799) is [4-hydroxy-4-(1H-imidazol-5-yl)cyclohexyl] benzoate.
What is the SMILES notation for [4-hydroxy-4-(1H-imidazol-5-yl)cyclohexyl] benzoate?
The canonical SMILES for [4-hydroxy-4-(1H-imidazol-5-yl)cyclohexyl] benzoate is O=C(OC1CCC(O)(c2cnc[nH]2)CC1)c1ccccc1.
What is the InChIKey of [4-hydroxy-4-(1H-imidazol-5-yl)cyclohexyl] benzoate?
The InChIKey is BKFXMXMOBCPYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c19-15(12-4-2-1-3-5-12)21-13-6-8-16(20,9-7-13)14-10-17-11-18-14/h1-5,10-11,13,20H,6-9H2,(H,17,18).
What are the key properties of [4-hydroxy-4-(1H-imidazol-5-yl)cyclohexyl] benzoate?
[4-hydroxy-4-(1H-imidazol-5-yl)cyclohexyl] benzoate has a molecular weight of 286.33 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(1H-imidazol-5-yl)cyclohexyl] benzoate is sourced from PubChem (CID 118160799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).