4-methyl-2-(2-oxochromen-3-yl)chromeno[4,3-b]pyridin-5-one

C22H13NO4 — CID 987607

IUPAC4-methyl-2-(2-oxochromen-3-yl)chromeno[4,3-b]pyridin-5-one
SMILESCc1cc(-c2cc3ccccc3oc2=O)nc2c1c(=O)oc1ccccc12
InChIInChI=1S/C22H13NO4/c1-12-10-16(15-11-13-6-2-4-8-17(13)26-21(15)24)23-20-14-7-3-5-9-18(14)27-22(25)19(12)20/h2-11H,1H3
InChIKeyLMBDKKRQADAJOH-UHFFFAOYSA-N
MW355.35 g/mol
LogP4.42
Rot. Bonds1

About 4-methyl-2-(2-oxochromen-3-yl)chromeno[4,3-b]pyridin-5-one

4-methyl-2-(2-oxochromen-3-yl)chromeno[4,3-b]pyridin-5-one (PubChem CID 987607) has the molecular formula C22H13NO4 and a molecular weight of 355.35 g/mol. Its IUPAC name is 4-methyl-2-(2-oxochromen-3-yl)chromeno[4,3-b]pyridin-5-one.

Molecular Properties

Compound Name4-methyl-2-(2-oxochromen-3-yl)chromeno[4,3-b]pyridin-5-one
PubChem CID987607
Molecular FormulaC22H13NO4
Molecular Weight355.35 g/mol
Exact Mass355.08
IUPAC Name4-methyl-2-(2-oxochromen-3-yl)chromeno[4,3-b]pyridin-5-one
SMILESCc1cc(-c2cc3ccccc3oc2=O)nc2c1c(=O)oc1ccccc12
InChIInChI=1S/C22H13NO4/c1-12-10-16(15-11-13-6-2-4-8-17(13)26-21(15)24)23-20-14-7-3-5-9-18(14)27-22(25)19(12)20/h2-11H,1H3
InChIKeyLMBDKKRQADAJOH-UHFFFAOYSA-N
XLogP4.42
TPSA73.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-oxochromen-3-yl)chromeno[4,3-b]pyridin-5-one?
The IUPAC name of 4-methyl-2-(2-oxochromen-3-yl)chromeno[4,3-b]pyridin-5-one (CID 987607) is 4-methyl-2-(2-oxochromen-3-yl)chromeno[4,3-b]pyridin-5-one.
What is the SMILES notation for 4-methyl-2-(2-oxochromen-3-yl)chromeno[4,3-b]pyridin-5-one?
The canonical SMILES for 4-methyl-2-(2-oxochromen-3-yl)chromeno[4,3-b]pyridin-5-one is Cc1cc(-c2cc3ccccc3oc2=O)nc2c1c(=O)oc1ccccc12.
What is the InChIKey of 4-methyl-2-(2-oxochromen-3-yl)chromeno[4,3-b]pyridin-5-one?
The InChIKey is LMBDKKRQADAJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO4/c1-12-10-16(15-11-13-6-2-4-8-17(13)26-21(15)24)23-20-14-7-3-5-9-18(14)27-22(25)19(12)20/h2-11H,1H3.
What are the key properties of 4-methyl-2-(2-oxochromen-3-yl)chromeno[4,3-b]pyridin-5-one?
4-methyl-2-(2-oxochromen-3-yl)chromeno[4,3-b]pyridin-5-one has a molecular weight of 355.35 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-oxochromen-3-yl)chromeno[4,3-b]pyridin-5-one is sourced from PubChem (CID 987607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).