2,3-dibutyl-2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylheptanoic acid

C32H40ClFN2O4 — CID 118981721

IUPAC2,3-dibutyl-2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylheptanoic acid
SMILESCCCCC(CCCC)(c1ccccn1)C(CCCC)(C(=O)O)n1cc(OC)c(-c2cc(Cl)ccc2F)cc1=O
InChIInChI=1S/C32H40ClFN2O4/c1-5-8-16-31(17-9-6-2,28-13-11-12-19-35-28)32(30(38)39,18-10-7-3)36-22-27(40-4)25(21-29(36)37)24-20-23(33)14-15-26(24)34/h11-15,19-22H,5-10,16-18H2,1-4H3,(H,38,39)
InChIKeyXXDXKEXLLKEFCO-UHFFFAOYSA-N
MW571.13 g/mol
LogP8.00
Rot. Bonds15

About 2,3-dibutyl-2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylheptanoic acid

2,3-dibutyl-2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylheptanoic acid (PubChem CID 118981721) has the molecular formula C32H40ClFN2O4 and a molecular weight of 571.13 g/mol. Its IUPAC name is 2,3-dibutyl-2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylheptanoic acid.

Molecular Properties

Compound Name2,3-dibutyl-2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylheptanoic acid
PubChem CID118981721
Molecular FormulaC32H40ClFN2O4
Molecular Weight571.13 g/mol
Exact Mass570.27
IUPAC Name2,3-dibutyl-2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylheptanoic acid
SMILESCCCCC(CCCC)(c1ccccn1)C(CCCC)(C(=O)O)n1cc(OC)c(-c2cc(Cl)ccc2F)cc1=O
InChIInChI=1S/C32H40ClFN2O4/c1-5-8-16-31(17-9-6-2,28-13-11-12-19-35-28)32(30(38)39,18-10-7-3)36-22-27(40-4)25(21-29(36)37)24-20-23(33)14-15-26(24)34/h11-15,19-22H,5-10,16-18H2,1-4H3,(H,38,39)
InChIKeyXXDXKEXLLKEFCO-UHFFFAOYSA-N
XLogP8.00
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.13
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibutyl-2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylheptanoic acid?
The IUPAC name of 2,3-dibutyl-2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylheptanoic acid (CID 118981721) is 2,3-dibutyl-2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylheptanoic acid.
What is the SMILES notation for 2,3-dibutyl-2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylheptanoic acid?
The canonical SMILES for 2,3-dibutyl-2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylheptanoic acid is CCCCC(CCCC)(c1ccccn1)C(CCCC)(C(=O)O)n1cc(OC)c(-c2cc(Cl)ccc2F)cc1=O.
What is the InChIKey of 2,3-dibutyl-2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylheptanoic acid?
The InChIKey is XXDXKEXLLKEFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClFN2O4/c1-5-8-16-31(17-9-6-2,28-13-11-12-19-35-28)32(30(38)39,18-10-7-3)36-22-27(40-4)25(21-29(36)37)24-20-23(33)14-15-26(24)34/h11-15,19-22H,5-10,16-18H2,1-4H3,(H,38,39).
What are the key properties of 2,3-dibutyl-2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylheptanoic acid?
2,3-dibutyl-2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylheptanoic acid has a molecular weight of 571.13 g/mol, XLogP of 8.00, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibutyl-2-[4-(5-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylheptanoic acid is sourced from PubChem (CID 118981721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).