9-chloro-1-(3,3-difluorocyclobutyl)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5H-chromeno[4,3-b]pyridine-3-carboxylic acid

About 9-chloro-1-(3,3-difluorocyclobutyl)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5H-chromeno[4,3-b]pyridine-3-carboxylic acid

9-chloro-1-(3,3-difluorocyclobutyl)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5H-chromeno[4,3-b]pyridine-3-carboxylic acid (PubChem CID 138680364) has the molecular formula C24H26ClF2NO6 and a molecular weight of 497.92 g/mol. Its IUPAC name is 9-chloro-1-(3,3-difluorocyclobutyl)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5H-chromeno[4,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name	9-chloro-1-(3,3-difluorocyclobutyl)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5H-chromeno[4,3-b]pyridine-3-carboxylic acid
PubChem CID	138680364
Molecular Formula	C24H26ClF2NO6
Molecular Weight	497.92 g/mol
Exact Mass	497.14
IUPAC Name	9-chloro-1-(3,3-difluorocyclobutyl)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5H-chromeno[4,3-b]pyridine-3-carboxylic acid
SMILES	COCCCOc1cc2c(cc1Cl)-c1c(cc(C(=O)O)c(=O)n1C1CC(F)(F)C1)C(C(C)C)O2
InChI	InChI=1S/C24H26ClF2NO6/c1-12(2)21-15-7-16(23(30)31)22(29)28(13-10-24(26,27)11-13)20(15)14-8-17(25)19(9-18(14)34-21)33-6-4-5-32-3/h7-9,12-13,21H,4-6,10-11H2,1-3H3,(H,30,31)
InChIKey	ASZZXCBTDHPKKF-UHFFFAOYSA-N
XLogP	5.34
TPSA	86.99 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.92
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 9-chloro-1-(3,3-difluorocyclobutyl)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5H-chromeno[4,3-b]pyridine-3-carboxylic acid?

The IUPAC name of 9-chloro-1-(3,3-difluorocyclobutyl)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5H-chromeno[4,3-b]pyridine-3-carboxylic acid (CID 138680364) is 9-chloro-1-(3,3-difluorocyclobutyl)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5H-chromeno[4,3-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 9-chloro-1-(3,3-difluorocyclobutyl)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5H-chromeno[4,3-b]pyridine-3-carboxylic acid?

The canonical SMILES for 9-chloro-1-(3,3-difluorocyclobutyl)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5H-chromeno[4,3-b]pyridine-3-carboxylic acid is COCCCOc1cc2c(cc1Cl)-c1c(cc(C(=O)O)c(=O)n1C1CC(F)(F)C1)C(C(C)C)O2.

What is the InChIKey of 9-chloro-1-(3,3-difluorocyclobutyl)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5H-chromeno[4,3-b]pyridine-3-carboxylic acid?

The InChIKey is ASZZXCBTDHPKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF2NO6/c1-12(2)21-15-7-16(23(30)31)22(29)28(13-10-24(26,27)11-13)20(15)14-8-17(25)19(9-18(14)34-21)33-6-4-5-32-3/h7-9,12-13,21H,4-6,10-11H2,1-3H3,(H,30,31).

What are the key properties of 9-chloro-1-(3,3-difluorocyclobutyl)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5H-chromeno[4,3-b]pyridine-3-carboxylic acid?

9-chloro-1-(3,3-difluorocyclobutyl)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5H-chromeno[4,3-b]pyridine-3-carboxylic acid has a molecular weight of 497.92 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-1-(3,3-difluorocyclobutyl)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5H-chromeno[4,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 138680364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).