1-butyl-8-chloro-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylic acid

C17H14ClNO5 — CID 21389227

IUPAC1-butyl-8-chloro-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylic acid
SMILESCCCCn1cc(C(=O)O)c(=O)c2oc3ccc(Cl)cc3c(=O)c21
InChIInChI=1S/C17H14ClNO5/c1-2-3-6-19-8-11(17(22)23)15(21)16-13(19)14(20)10-7-9(18)4-5-12(10)24-16/h4-5,7-8H,2-3,6H2,1H3,(H,22,23)
InChIKeyIXGGJGCGVSNSDE-UHFFFAOYSA-N
MW347.75 g/mol
LogP3.26
Rot. Bonds4

About 1-butyl-8-chloro-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylic acid

1-butyl-8-chloro-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 21389227) has the molecular formula C17H14ClNO5 and a molecular weight of 347.75 g/mol. Its IUPAC name is 1-butyl-8-chloro-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-butyl-8-chloro-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylic acid
PubChem CID21389227
Molecular FormulaC17H14ClNO5
Molecular Weight347.75 g/mol
Exact Mass347.06
IUPAC Name1-butyl-8-chloro-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylic acid
SMILESCCCCn1cc(C(=O)O)c(=O)c2oc3ccc(Cl)cc3c(=O)c21
InChIInChI=1S/C17H14ClNO5/c1-2-3-6-19-8-11(17(22)23)15(21)16-13(19)14(20)10-7-9(18)4-5-12(10)24-16/h4-5,7-8H,2-3,6H2,1H3,(H,22,23)
InChIKeyIXGGJGCGVSNSDE-UHFFFAOYSA-N
XLogP3.26
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.75
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-8-chloro-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylic acid?
The IUPAC name of 1-butyl-8-chloro-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylic acid (CID 21389227) is 1-butyl-8-chloro-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-butyl-8-chloro-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylic acid?
The canonical SMILES for 1-butyl-8-chloro-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylic acid is CCCCn1cc(C(=O)O)c(=O)c2oc3ccc(Cl)cc3c(=O)c21.
What is the InChIKey of 1-butyl-8-chloro-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylic acid?
The InChIKey is IXGGJGCGVSNSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO5/c1-2-3-6-19-8-11(17(22)23)15(21)16-13(19)14(20)10-7-9(18)4-5-12(10)24-16/h4-5,7-8H,2-3,6H2,1H3,(H,22,23).
What are the key properties of 1-butyl-8-chloro-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylic acid?
1-butyl-8-chloro-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 347.75 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-8-chloro-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 21389227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).