2-(3-ethoxycarbonyl-7-ethyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetic acid

C19H17NO6 — CID 70514893

IUPAC2-(3-ethoxycarbonyl-7-ethyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetic acid
SMILESCCOC(=O)c1cc2c(=O)c3cc(CC)ccc3oc2nc1CC(=O)O
InChIInChI=1S/C19H17NO6/c1-3-10-5-6-15-12(7-10)17(23)13-8-11(19(24)25-4-2)14(9-16(21)22)20-18(13)26-15/h5-8H,3-4,9H2,1-2H3,(H,21,22)
InChIKeyBDCZFEUYNFGDPQ-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.71
Rot. Bonds5

About 2-(3-ethoxycarbonyl-7-ethyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetic acid

2-(3-ethoxycarbonyl-7-ethyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetic acid (PubChem CID 70514893) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-(3-ethoxycarbonyl-7-ethyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3-ethoxycarbonyl-7-ethyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetic acid
PubChem CID70514893
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name2-(3-ethoxycarbonyl-7-ethyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetic acid
SMILESCCOC(=O)c1cc2c(=O)c3cc(CC)ccc3oc2nc1CC(=O)O
InChIInChI=1S/C19H17NO6/c1-3-10-5-6-15-12(7-10)17(23)13-8-11(19(24)25-4-2)14(9-16(21)22)20-18(13)26-15/h5-8H,3-4,9H2,1-2H3,(H,21,22)
InChIKeyBDCZFEUYNFGDPQ-UHFFFAOYSA-N
XLogP2.71
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(3-ethoxycarbonyl-7-ethyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetic acid?
The IUPAC name of 2-(3-ethoxycarbonyl-7-ethyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetic acid (CID 70514893) is 2-(3-ethoxycarbonyl-7-ethyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetic acid.
What is the SMILES notation for 2-(3-ethoxycarbonyl-7-ethyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetic acid?
The canonical SMILES for 2-(3-ethoxycarbonyl-7-ethyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetic acid is CCOC(=O)c1cc2c(=O)c3cc(CC)ccc3oc2nc1CC(=O)O.
What is the InChIKey of 2-(3-ethoxycarbonyl-7-ethyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetic acid?
The InChIKey is BDCZFEUYNFGDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6/c1-3-10-5-6-15-12(7-10)17(23)13-8-11(19(24)25-4-2)14(9-16(21)22)20-18(13)26-15/h5-8H,3-4,9H2,1-2H3,(H,21,22).
What are the key properties of 2-(3-ethoxycarbonyl-7-ethyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetic acid?
2-(3-ethoxycarbonyl-7-ethyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetic acid has a molecular weight of 355.35 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxycarbonyl-7-ethyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetic acid is sourced from PubChem (CID 70514893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).