4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]cyclohexan-1-one

C25H21N3O3 — CID 59327072

IUPAC4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]cyclohexan-1-one
SMILESO=C1CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C25H21N3O3/c29-18-11-7-16(8-12-18)20-4-3-15-26-25(20)31-19-13-9-17(10-14-19)23(30)24-27-21-5-1-2-6-22(21)28-24/h1-6,9-10,13-16H,7-8,11-12H2,(H,27,28)
InChIKeyGVPAVKDFZQLKML-UHFFFAOYSA-N
MW411.46 g/mol
LogP5.21
Rot. Bonds5

About 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]cyclohexan-1-one

4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]cyclohexan-1-one (PubChem CID 59327072) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]cyclohexan-1-one
PubChem CID59327072
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]cyclohexan-1-one
SMILESO=C1CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C25H21N3O3/c29-18-11-7-16(8-12-18)20-4-3-15-26-25(20)31-19-13-9-17(10-14-19)23(30)24-27-21-5-1-2-6-22(21)28-24/h1-6,9-10,13-16H,7-8,11-12H2,(H,27,28)
InChIKeyGVPAVKDFZQLKML-UHFFFAOYSA-N
XLogP5.21
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]cyclohexan-1-one?
The IUPAC name of 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]cyclohexan-1-one (CID 59327072) is 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]cyclohexan-1-one.
What is the SMILES notation for 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]cyclohexan-1-one?
The canonical SMILES for 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]cyclohexan-1-one is O=C1CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.
What is the InChIKey of 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]cyclohexan-1-one?
The InChIKey is GVPAVKDFZQLKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c29-18-11-7-16(8-12-18)20-4-3-15-26-25(20)31-19-13-9-17(10-14-19)23(30)24-27-21-5-1-2-6-22(21)28-24/h1-6,9-10,13-16H,7-8,11-12H2,(H,27,28).
What are the key properties of 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]cyclohexan-1-one?
4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]cyclohexan-1-one has a molecular weight of 411.46 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]cyclohexan-1-one is sourced from PubChem (CID 59327072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).