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

C27H29N3O2 — CID 91146087

IUPAC1H-benzimidazol-2-yl-[4-[(3-octan-3-yl-2-pyridinyl)oxy]phenyl]methanone
SMILESCCCCCC(CC)c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C27H29N3O2/c1-3-5-6-10-19(4-2)22-11-9-18-28-27(22)32-21-16-14-20(15-17-21)25(31)26-29-23-12-7-8-13-24(23)30-26/h7-9,11-19H,3-6,10H2,1-2H3,(H,29,30)
InChIKeySVCBRJQVQRVMCH-UHFFFAOYSA-N
MW427.55 g/mol
LogP7.06
Rot. Bonds10

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

1H-benzimidazol-2-yl-[4-[(3-octan-3-yl-2-pyridinyl)oxy]phenyl]methanone (PubChem CID 91146087) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[4-[(3-octan-3-yl-2-pyridinyl)oxy]phenyl]methanone.

Molecular Properties

Compound Name1H-benzimidazol-2-yl-[4-[(3-octan-3-yl-2-pyridinyl)oxy]phenyl]methanone
PubChem CID91146087
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name1H-benzimidazol-2-yl-[4-[(3-octan-3-yl-2-pyridinyl)oxy]phenyl]methanone
SMILESCCCCCC(CC)c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C27H29N3O2/c1-3-5-6-10-19(4-2)22-11-9-18-28-27(22)32-21-16-14-20(15-17-21)25(31)26-29-23-12-7-8-13-24(23)30-26/h7-9,11-19H,3-6,10H2,1-2H3,(H,29,30)
InChIKeySVCBRJQVQRVMCH-UHFFFAOYSA-N
XLogP7.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1H-benzimidazol-2-yl-[4-[(3-octan-3-yl-2-pyridinyl)oxy]phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1H-benzimidazol-2-yl-[4-[[3-(3-methoxy-2-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone
CID 59326938
1H-benzimidazol-2-yl-[4-[3-(2,2,2-trifluoroethoxy)pyrazin-2-yl]oxyphenyl]methanone
CID 59351281
1H-benzimidazol-2-yl-[4-[[3-(3-methoxyphenyl)-2-pyridinyl]oxy]phenyl]methanone
CID 59327120
1H-benzimidazol-2-yl-[4-[[3-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]methanone
CID 59326779
1H-benzimidazol-2-yl-[4-[[3-(cyclopenten-1-yl)-2-pyridinyl]oxy]phenyl]methanone
CID 59327036
2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide;2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide
CID 143998364
1H-benzimidazol-2-yl-[4-(3-pyridin-4-ylpyrazin-2-yl)oxyphenyl]methanone;molecular hydrogen
CID 143998309
3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
CID 46207821
2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-(2-pyridin-2-ylethyl)pyridine-3-carboxamide
CID 59326842
2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]pyridine-3-carboxamide
CID 59326975
2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyridine-3-carboxamide
CID 59327005
1H-benzimidazol-2-yl-(4-phenylmethoxyphenyl)methanone
CID 13162273

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-[4-[(3-octan-3-yl-2-pyridinyl)oxy]phenyl]methanone?
The IUPAC name of 1H-benzimidazol-2-yl-[4-[(3-octan-3-yl-2-pyridinyl)oxy]phenyl]methanone (CID 91146087) is 1H-benzimidazol-2-yl-[4-[(3-octan-3-yl-2-pyridinyl)oxy]phenyl]methanone.
What is the SMILES notation for 1H-benzimidazol-2-yl-[4-[(3-octan-3-yl-2-pyridinyl)oxy]phenyl]methanone?
The canonical SMILES for 1H-benzimidazol-2-yl-[4-[(3-octan-3-yl-2-pyridinyl)oxy]phenyl]methanone is CCCCCC(CC)c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 1H-benzimidazol-2-yl-[4-[(3-octan-3-yl-2-pyridinyl)oxy]phenyl]methanone?
The InChIKey is SVCBRJQVQRVMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-3-5-6-10-19(4-2)22-11-9-18-28-27(22)32-21-16-14-20(15-17-21)25(31)26-29-23-12-7-8-13-24(23)30-26/h7-9,11-19H,3-6,10H2,1-2H3,(H,29,30).
What are the key properties of 1H-benzimidazol-2-yl-[4-[(3-octan-3-yl-2-pyridinyl)oxy]phenyl]methanone?
1H-benzimidazol-2-yl-[4-[(3-octan-3-yl-2-pyridinyl)oxy]phenyl]methanone has a molecular weight of 427.55 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl-[4-[(3-octan-3-yl-2-pyridinyl)oxy]phenyl]methanone is sourced from PubChem (CID 91146087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).