butyl 2,8-dimethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate

C19H19NO4 — CID 7747323

IUPACbutyl 2,8-dimethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
SMILESCCCCOC(=O)c1cc2c(=O)c3ccc(C)cc3oc2nc1C
InChIInChI=1S/C19H19NO4/c1-4-5-8-23-19(22)14-10-15-17(21)13-7-6-11(2)9-16(13)24-18(15)20-12(14)3/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyPTEKALKIWLCJCX-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.91
Rot. Bonds4

About butyl 2,8-dimethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate

butyl 2,8-dimethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate (PubChem CID 7747323) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is butyl 2,8-dimethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namebutyl 2,8-dimethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
PubChem CID7747323
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namebutyl 2,8-dimethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
SMILESCCCCOC(=O)c1cc2c(=O)c3ccc(C)cc3oc2nc1C
InChIInChI=1S/C19H19NO4/c1-4-5-8-23-19(22)14-10-15-17(21)13-7-6-11(2)9-16(13)24-18(15)20-12(14)3/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyPTEKALKIWLCJCX-UHFFFAOYSA-N
XLogP3.91
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 2,8-dimethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 7-ethyl-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 7747356
ethyl 2-(1-ethoxy-1-oxopropan-2-yl)-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 161065299
butyl 1,6-dimethylindole-3-carboxylate
CID 135059388
3-acetyl-2-amino-7-methylchromeno[2,3-b]pyridin-5-one
CID 160866226
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
ethyl 2-amino-7-bromo-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 12540577
decyl 2-amino-5-methylbenzoate
CID 65455832
2-(3-ethoxycarbonyl-7-ethyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetic acid
CID 70514893
1,6-dimethylnaphthalene;dioctyl benzene-1,2-dicarboxylate
CID 159838531
7-chloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid
CID 3780301
triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate
CID 101016396
dibutyl benzene-1,2-dicarboxylate
CID 69108201

Frequently Asked Questions

What is the IUPAC name of butyl 2,8-dimethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
The IUPAC name of butyl 2,8-dimethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate (CID 7747323) is butyl 2,8-dimethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for butyl 2,8-dimethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for butyl 2,8-dimethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate is CCCCOC(=O)c1cc2c(=O)c3ccc(C)cc3oc2nc1C.
What is the InChIKey of butyl 2,8-dimethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
The InChIKey is PTEKALKIWLCJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-4-5-8-23-19(22)14-10-15-17(21)13-7-6-11(2)9-16(13)24-18(15)20-12(14)3/h6-7,9-10H,4-5,8H2,1-3H3.
What are the key properties of butyl 2,8-dimethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
butyl 2,8-dimethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate has a molecular weight of 325.36 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,8-dimethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 7747323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).