methyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate

C32H27ClFNO6 — CID 152899516

IUPACmethyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate
SMILESCOC(=O)c1ccc(CC(=O)C(Cc2ccccc2)n2cc(OC)c(-c3c(C(C)=O)ccc(Cl)c3F)cc2=O)cc1
InChIInChI=1S/C32H27ClFNO6/c1-19(36)23-13-14-25(33)31(34)30(23)24-17-29(38)35(18-28(24)40-2)26(15-20-7-5-4-6-8-20)27(37)16-21-9-11-22(12-10-21)32(39)41-3/h4-14,17-18,26H,15-16H2,1-3H3
InChIKeyUFBHWPAULBFAAC-UHFFFAOYSA-N
MW576.02 g/mol
LogP5.90
Rot. Bonds10

About methyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate

methyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate (PubChem CID 152899516) has the molecular formula C32H27ClFNO6 and a molecular weight of 576.02 g/mol. Its IUPAC name is methyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate
PubChem CID152899516
Molecular FormulaC32H27ClFNO6
Molecular Weight576.02 g/mol
Exact Mass575.15
IUPAC Namemethyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate
SMILESCOC(=O)c1ccc(CC(=O)C(Cc2ccccc2)n2cc(OC)c(-c3c(C(C)=O)ccc(Cl)c3F)cc2=O)cc1
InChIInChI=1S/C32H27ClFNO6/c1-19(36)23-13-14-25(33)31(34)30(23)24-17-29(38)35(18-28(24)40-2)26(15-20-7-5-4-6-8-20)27(37)16-21-9-11-22(12-10-21)32(39)41-3/h4-14,17-18,26H,15-16H2,1-3H3
InChIKeyUFBHWPAULBFAAC-UHFFFAOYSA-N
XLogP5.90
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.02
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate?
The IUPAC name of methyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate (CID 152899516) is methyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate.
What is the SMILES notation for methyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate?
The canonical SMILES for methyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate is COC(=O)c1ccc(CC(=O)C(Cc2ccccc2)n2cc(OC)c(-c3c(C(C)=O)ccc(Cl)c3F)cc2=O)cc1.
What is the InChIKey of methyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate?
The InChIKey is UFBHWPAULBFAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClFNO6/c1-19(36)23-13-14-25(33)31(34)30(23)24-17-29(38)35(18-28(24)40-2)26(15-20-7-5-4-6-8-20)27(37)16-21-9-11-22(12-10-21)32(39)41-3/h4-14,17-18,26H,15-16H2,1-3H3.
What are the key properties of methyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate?
methyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate has a molecular weight of 576.02 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate is sourced from PubChem (CID 152899516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).