1H-benzimidazol-2-yl-[4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone

C25H17ClN4O2 — CID 59327140

IUPAC1H-benzimidazol-2-yl-[4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone
SMILESCc1cc(-c2cc(Cl)cnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)ccn1
InChIInChI=1S/C25H17ClN4O2/c1-15-12-17(10-11-27-15)20-13-18(26)14-28-25(20)32-19-8-6-16(7-9-19)23(31)24-29-21-4-2-3-5-22(21)30-24/h2-14H,1H3,(H,29,30)
InChIKeySGMSQJFLWLIUIQ-UHFFFAOYSA-N
MW440.89 g/mol
LogP6.01
Rot. Bonds5

About 1H-benzimidazol-2-yl-[4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone

1H-benzimidazol-2-yl-[4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone (PubChem CID 59327140) has the molecular formula C25H17ClN4O2 and a molecular weight of 440.89 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone.

Molecular Properties

Compound Name1H-benzimidazol-2-yl-[4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone
PubChem CID59327140
Molecular FormulaC25H17ClN4O2
Molecular Weight440.89 g/mol
Exact Mass440.10
IUPAC Name1H-benzimidazol-2-yl-[4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone
SMILESCc1cc(-c2cc(Cl)cnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)ccn1
InChIInChI=1S/C25H17ClN4O2/c1-15-12-17(10-11-27-15)20-13-18(26)14-28-25(20)32-19-8-6-16(7-9-19)23(31)24-29-21-4-2-3-5-22(21)30-24/h2-14H,1H3,(H,29,30)
InChIKeySGMSQJFLWLIUIQ-UHFFFAOYSA-N
XLogP6.01
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.89
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-[4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone?
The IUPAC name of 1H-benzimidazol-2-yl-[4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone (CID 59327140) is 1H-benzimidazol-2-yl-[4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone.
What is the SMILES notation for 1H-benzimidazol-2-yl-[4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone?
The canonical SMILES for 1H-benzimidazol-2-yl-[4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone is Cc1cc(-c2cc(Cl)cnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)ccn1.
What is the InChIKey of 1H-benzimidazol-2-yl-[4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone?
The InChIKey is SGMSQJFLWLIUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN4O2/c1-15-12-17(10-11-27-15)20-13-18(26)14-28-25(20)32-19-8-6-16(7-9-19)23(31)24-29-21-4-2-3-5-22(21)30-24/h2-14H,1H3,(H,29,30).
What are the key properties of 1H-benzimidazol-2-yl-[4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone?
1H-benzimidazol-2-yl-[4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone has a molecular weight of 440.89 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl-[4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone is sourced from PubChem (CID 59327140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).