2-(3-methoxycarbonyl-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridin-2-yl)acetic acid

C19H17NO6 — CID 70513059

IUPAC2-(3-methoxycarbonyl-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridin-2-yl)acetic acid
SMILESCOC(=O)c1cc2c(=O)c3cc(C(C)C)ccc3oc2nc1CC(=O)O
InChIInChI=1S/C19H17NO6/c1-9(2)10-4-5-15-12(6-10)17(23)13-7-11(19(24)25-3)14(8-16(21)22)20-18(13)26-15/h4-7,9H,8H2,1-3H3,(H,21,22)
InChIKeyKEDQQRXVOCIBAA-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.88
Rot. Bonds4

About 2-(3-methoxycarbonyl-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridin-2-yl)acetic acid

2-(3-methoxycarbonyl-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridin-2-yl)acetic acid (PubChem CID 70513059) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-(3-methoxycarbonyl-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3-methoxycarbonyl-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridin-2-yl)acetic acid
PubChem CID70513059
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name2-(3-methoxycarbonyl-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridin-2-yl)acetic acid
SMILESCOC(=O)c1cc2c(=O)c3cc(C(C)C)ccc3oc2nc1CC(=O)O
InChIInChI=1S/C19H17NO6/c1-9(2)10-4-5-15-12(6-10)17(23)13-7-11(19(24)25-3)14(8-16(21)22)20-18(13)26-15/h4-7,9H,8H2,1-3H3,(H,21,22)
InChIKeyKEDQQRXVOCIBAA-UHFFFAOYSA-N
XLogP2.88
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.88
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-methoxycarbonyl-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridin-2-yl)acetic acid?
The IUPAC name of 2-(3-methoxycarbonyl-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridin-2-yl)acetic acid (CID 70513059) is 2-(3-methoxycarbonyl-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridin-2-yl)acetic acid.
What is the SMILES notation for 2-(3-methoxycarbonyl-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridin-2-yl)acetic acid?
The canonical SMILES for 2-(3-methoxycarbonyl-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridin-2-yl)acetic acid is COC(=O)c1cc2c(=O)c3cc(C(C)C)ccc3oc2nc1CC(=O)O.
What is the InChIKey of 2-(3-methoxycarbonyl-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridin-2-yl)acetic acid?
The InChIKey is KEDQQRXVOCIBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6/c1-9(2)10-4-5-15-12(6-10)17(23)13-7-11(19(24)25-3)14(8-16(21)22)20-18(13)26-15/h4-7,9H,8H2,1-3H3,(H,21,22).
What are the key properties of 2-(3-methoxycarbonyl-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridin-2-yl)acetic acid?
2-(3-methoxycarbonyl-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridin-2-yl)acetic acid has a molecular weight of 355.35 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxycarbonyl-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridin-2-yl)acetic acid is sourced from PubChem (CID 70513059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).