4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one

C32H28ClN3O4 — CID 148909233

IUPAC4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one
SMILESCOc1cn(C(Cc2ccccc2)C(=O)Cc2ccc3nc(C)[nH]c3c2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
InChIInChI=1S/C32H28ClN3O4/c1-19(37)24-11-10-23(33)16-25(24)26-17-32(39)36(18-31(26)40-3)29(14-21-7-5-4-6-8-21)30(38)15-22-9-12-27-28(13-22)35-20(2)34-27/h4-13,16-18,29H,14-15H2,1-3H3,(H,34,35)
InChIKeyPIHKNMBRUHWSSI-UHFFFAOYSA-N
MW554.05 g/mol
LogP6.16
Rot. Bonds9

About 4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one

4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one (PubChem CID 148909233) has the molecular formula C32H28ClN3O4 and a molecular weight of 554.05 g/mol. Its IUPAC name is 4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one.

Molecular Properties

Compound Name4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one
PubChem CID148909233
Molecular FormulaC32H28ClN3O4
Molecular Weight554.05 g/mol
Exact Mass553.18
IUPAC Name4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one
SMILESCOc1cn(C(Cc2ccccc2)C(=O)Cc2ccc3nc(C)[nH]c3c2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
InChIInChI=1S/C32H28ClN3O4/c1-19(37)24-11-10-23(33)16-25(24)26-17-32(39)36(18-31(26)40-3)29(14-21-7-5-4-6-8-21)30(38)15-22-9-12-27-28(13-22)35-20(2)34-27/h4-13,16-18,29H,14-15H2,1-3H3,(H,34,35)
InChIKeyPIHKNMBRUHWSSI-UHFFFAOYSA-N
XLogP6.16
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.05
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one?
The IUPAC name of 4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one (CID 148909233) is 4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one.
What is the SMILES notation for 4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one?
The canonical SMILES for 4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one is COc1cn(C(Cc2ccccc2)C(=O)Cc2ccc3nc(C)[nH]c3c2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.
What is the InChIKey of 4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one?
The InChIKey is PIHKNMBRUHWSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN3O4/c1-19(37)24-11-10-23(33)16-25(24)26-17-32(39)36(18-31(26)40-3)29(14-21-7-5-4-6-8-21)30(38)15-22-9-12-27-28(13-22)35-20(2)34-27/h4-13,16-18,29H,14-15H2,1-3H3,(H,34,35).
What are the key properties of 4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one?
4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one has a molecular weight of 554.05 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one is sourced from PubChem (CID 148909233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).