1-(2-methoxy-5-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one;1-(2-methoxy-6-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one

C46H42N6O4 — CID 167590120

IUPAC1-(2-methoxy-5-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one;1-(2-methoxy-6-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one
SMILESCOc1nc2cc(-c3cccnc3)ccc2n1C(=O)CCCc1ccccc1.COc1nc2ccc(-c3cccnc3)cc2n1C(=O)CCCc1ccccc1
InChIInChI=1S/2C23H21N3O2/c1-28-23-25-20-15-18(19-10-6-14-24-16-19)12-13-21(20)26(23)22(27)11-5-9-17-7-3-2-4-8-17;1-28-23-25-20-13-12-18(19-10-6-14-24-16-19)15-21(20)26(23)22(27)11-5-9-17-7-3-2-4-8-17/h2*2-4,6-8,10,12-16H,5,9,11H2,1H3
InChIKeyIIBLMCQJUIDGHU-UHFFFAOYSA-N
MW742.88 g/mol
LogP9.54
Rot. Bonds12

About 1-(2-methoxy-5-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one;1-(2-methoxy-6-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one

1-(2-methoxy-5-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one;1-(2-methoxy-6-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one (PubChem CID 167590120) has the molecular formula C46H42N6O4 and a molecular weight of 742.88 g/mol. Its IUPAC name is 1-(2-methoxy-5-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one;1-(2-methoxy-6-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-(2-methoxy-5-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one;1-(2-methoxy-6-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one
PubChem CID167590120
Molecular FormulaC46H42N6O4
Molecular Weight742.88 g/mol
Exact Mass742.33
IUPAC Name1-(2-methoxy-5-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one;1-(2-methoxy-6-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one
SMILESCOc1nc2cc(-c3cccnc3)ccc2n1C(=O)CCCc1ccccc1.COc1nc2ccc(-c3cccnc3)cc2n1C(=O)CCCc1ccccc1
InChIInChI=1S/2C23H21N3O2/c1-28-23-25-20-15-18(19-10-6-14-24-16-19)12-13-21(20)26(23)22(27)11-5-9-17-7-3-2-4-8-17;1-28-23-25-20-13-12-18(19-10-6-14-24-16-19)15-21(20)26(23)22(27)11-5-9-17-7-3-2-4-8-17/h2*2-4,6-8,10,12-16H,5,9,11H2,1H3
InChIKeyIIBLMCQJUIDGHU-UHFFFAOYSA-N
XLogP9.54
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.88
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-(2-methoxy-5-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one;1-(2-methoxy-6-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one with MolForge

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Related Compounds

1-(2-methoxy-5-morpholin-4-ylbenzimidazol-1-yl)-6-phenylhexan-1-one
CID 167578699
1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one
CID 167583471
1-[5-fluoro-2-methoxy-6-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one;1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one
CID 167631148
1-phenyl-7-pyridin-3-ylheptan-4-one
CID 12701571
3-[1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
CID 58837731
3-[4-(4-pyridin-3-ylphenyl)phenyl]propanoic acid
CID 171697660
N-[1-(2-hydroxy-2-methylpropyl)-5-(4-methoxybutyl)benzimidazol-2-yl]-2-pyridin-3-ylpyridine-4-carboxamide
CID 158164099
N-(3-phenylpropyl)-2-pyridin-3-yl-1,3-benzoxazole-6-carboxamide
CID 134798057
5-[4-(1,3-dimethylindazol-5-yl)phenyl]-1-pyridin-3-ylpentan-2-one
CID 158795578
4-(4-phenylphenyl)-1-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 58316530
5-phenylpentan-2-one
CID 16701
2-(3-acetyl-5-pyridin-3-ylindazol-1-yl)acetic acid
CID 126623066

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one;1-(2-methoxy-6-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one?
The IUPAC name of 1-(2-methoxy-5-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one;1-(2-methoxy-6-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one (CID 167590120) is 1-(2-methoxy-5-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one;1-(2-methoxy-6-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one.
What is the SMILES notation for 1-(2-methoxy-5-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one;1-(2-methoxy-6-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one?
The canonical SMILES for 1-(2-methoxy-5-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one;1-(2-methoxy-6-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one is COc1nc2cc(-c3cccnc3)ccc2n1C(=O)CCCc1ccccc1.COc1nc2ccc(-c3cccnc3)cc2n1C(=O)CCCc1ccccc1.
What is the InChIKey of 1-(2-methoxy-5-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one;1-(2-methoxy-6-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one?
The InChIKey is IIBLMCQJUIDGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H21N3O2/c1-28-23-25-20-15-18(19-10-6-14-24-16-19)12-13-21(20)26(23)22(27)11-5-9-17-7-3-2-4-8-17;1-28-23-25-20-13-12-18(19-10-6-14-24-16-19)15-21(20)26(23)22(27)11-5-9-17-7-3-2-4-8-17/h2*2-4,6-8,10,12-16H,5,9,11H2,1H3.
What are the key properties of 1-(2-methoxy-5-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one;1-(2-methoxy-6-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one?
1-(2-methoxy-5-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one;1-(2-methoxy-6-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one has a molecular weight of 742.88 g/mol, XLogP of 9.54, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one;1-(2-methoxy-6-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one is sourced from PubChem (CID 167590120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).