2-(4-hydroxy-2-oxochromen-3-yl)-7,7-dimethyl-6,8-dihydroquinolin-5-one

C20H17NO4 — CID 136897718

IUPAC2-(4-hydroxy-2-oxochromen-3-yl)-7,7-dimethyl-6,8-dihydroquinolin-5-one
SMILESCC1(C)CC(=O)c2ccc(-c3c(O)c4ccccc4oc3=O)nc2C1
InChIInChI=1S/C20H17NO4/c1-20(2)9-14-11(15(22)10-20)7-8-13(21-14)17-18(23)12-5-3-4-6-16(12)25-19(17)24/h3-8,23H,9-10H2,1-2H3
InChIKeyBITXVCFSMQRUCG-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.72
Rot. Bonds1

About 2-(4-hydroxy-2-oxochromen-3-yl)-7,7-dimethyl-6,8-dihydroquinolin-5-one

2-(4-hydroxy-2-oxochromen-3-yl)-7,7-dimethyl-6,8-dihydroquinolin-5-one (PubChem CID 136897718) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-(4-hydroxy-2-oxochromen-3-yl)-7,7-dimethyl-6,8-dihydroquinolin-5-one.

Molecular Properties

Compound Name2-(4-hydroxy-2-oxochromen-3-yl)-7,7-dimethyl-6,8-dihydroquinolin-5-one
PubChem CID136897718
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name2-(4-hydroxy-2-oxochromen-3-yl)-7,7-dimethyl-6,8-dihydroquinolin-5-one
SMILESCC1(C)CC(=O)c2ccc(-c3c(O)c4ccccc4oc3=O)nc2C1
InChIInChI=1S/C20H17NO4/c1-20(2)9-14-11(15(22)10-20)7-8-13(21-14)17-18(23)12-5-3-4-6-16(12)25-19(17)24/h3-8,23H,9-10H2,1-2H3
InChIKeyBITXVCFSMQRUCG-UHFFFAOYSA-N
XLogP3.72
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-2-oxochromen-3-yl)-7,7-dimethyl-6,8-dihydroquinolin-5-one?
The IUPAC name of 2-(4-hydroxy-2-oxochromen-3-yl)-7,7-dimethyl-6,8-dihydroquinolin-5-one (CID 136897718) is 2-(4-hydroxy-2-oxochromen-3-yl)-7,7-dimethyl-6,8-dihydroquinolin-5-one.
What is the SMILES notation for 2-(4-hydroxy-2-oxochromen-3-yl)-7,7-dimethyl-6,8-dihydroquinolin-5-one?
The canonical SMILES for 2-(4-hydroxy-2-oxochromen-3-yl)-7,7-dimethyl-6,8-dihydroquinolin-5-one is CC1(C)CC(=O)c2ccc(-c3c(O)c4ccccc4oc3=O)nc2C1.
What is the InChIKey of 2-(4-hydroxy-2-oxochromen-3-yl)-7,7-dimethyl-6,8-dihydroquinolin-5-one?
The InChIKey is BITXVCFSMQRUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c1-20(2)9-14-11(15(22)10-20)7-8-13(21-14)17-18(23)12-5-3-4-6-16(12)25-19(17)24/h3-8,23H,9-10H2,1-2H3.
What are the key properties of 2-(4-hydroxy-2-oxochromen-3-yl)-7,7-dimethyl-6,8-dihydroquinolin-5-one?
2-(4-hydroxy-2-oxochromen-3-yl)-7,7-dimethyl-6,8-dihydroquinolin-5-one has a molecular weight of 335.36 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-2-oxochromen-3-yl)-7,7-dimethyl-6,8-dihydroquinolin-5-one is sourced from PubChem (CID 136897718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).