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

C26H19ClN4O2 — CID 59327085

IUPAC[4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone
SMILESCc1cc(-c2cc(Cl)cnc2Oc2ccc(C(=O)c3nc4ccccc4n3C)cc2)ccn1
InChIInChI=1S/C26H19ClN4O2/c1-16-13-18(11-12-28-16)21-14-19(27)15-29-26(21)33-20-9-7-17(8-10-20)24(32)25-30-22-5-3-4-6-23(22)31(25)2/h3-15H,1-2H3
InChIKeyUCKZEWTVASVQBH-UHFFFAOYSA-N
MW454.92 g/mol
LogP6.02
Rot. Bonds5

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

[4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone (PubChem CID 59327085) has the molecular formula C26H19ClN4O2 and a molecular weight of 454.92 g/mol. Its IUPAC name is [4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone.

Molecular Properties

Compound Name[4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone
PubChem CID59327085
Molecular FormulaC26H19ClN4O2
Molecular Weight454.92 g/mol
Exact Mass454.12
IUPAC Name[4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone
SMILESCc1cc(-c2cc(Cl)cnc2Oc2ccc(C(=O)c3nc4ccccc4n3C)cc2)ccn1
InChIInChI=1S/C26H19ClN4O2/c1-16-13-18(11-12-28-16)21-14-19(27)15-29-26(21)33-20-9-7-17(8-10-20)24(32)25-30-22-5-3-4-6-23(22)31(25)2/h3-15H,1-2H3
InChIKeyUCKZEWTVASVQBH-UHFFFAOYSA-N
XLogP6.02
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.92
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone?
The IUPAC name of [4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone (CID 59327085) is [4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone.
What is the SMILES notation for [4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone?
The canonical SMILES for [4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone is Cc1cc(-c2cc(Cl)cnc2Oc2ccc(C(=O)c3nc4ccccc4n3C)cc2)ccn1.
What is the InChIKey of [4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone?
The InChIKey is UCKZEWTVASVQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O2/c1-16-13-18(11-12-28-16)21-14-19(27)15-29-26(21)33-20-9-7-17(8-10-20)24(32)25-30-22-5-3-4-6-23(22)31(25)2/h3-15H,1-2H3.
What are the key properties of [4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone?
[4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone has a molecular weight of 454.92 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-chloro-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone is sourced from PubChem (CID 59327085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).