1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone

C27H27N3O3 — CID 59326925

IUPAC1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone
SMILESCCC1(O)CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C27H27N3O3/c1-2-27(32)15-13-18(14-16-27)21-6-5-17-28-26(21)33-20-11-9-19(10-12-20)24(31)25-29-22-7-3-4-8-23(22)30-25/h3-12,17-18,32H,2,13-16H2,1H3,(H,29,30)
InChIKeyQCTCSKDRUVFGPM-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.78
Rot. Bonds6

About 1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone

1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone (PubChem CID 59326925) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone.

Molecular Properties

Compound Name1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone
PubChem CID59326925
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone
SMILESCCC1(O)CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C27H27N3O3/c1-2-27(32)15-13-18(14-16-27)21-6-5-17-28-26(21)33-20-11-9-19(10-12-20)24(31)25-29-22-7-3-4-8-23(22)30-25/h3-12,17-18,32H,2,13-16H2,1H3,(H,29,30)
InChIKeyQCTCSKDRUVFGPM-UHFFFAOYSA-N
XLogP5.78
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone?
The IUPAC name of 1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone (CID 59326925) is 1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone.
What is the SMILES notation for 1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone?
The canonical SMILES for 1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone is CCC1(O)CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.
What is the InChIKey of 1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone?
The InChIKey is QCTCSKDRUVFGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-2-27(32)15-13-18(14-16-27)21-6-5-17-28-26(21)33-20-11-9-19(10-12-20)24(31)25-29-22-7-3-4-8-23(22)30-25/h3-12,17-18,32H,2,13-16H2,1H3,(H,29,30).
What are the key properties of 1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone?
1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone has a molecular weight of 441.53 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone is sourced from PubChem (CID 59326925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).