4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]chromen-2-one

C28H17NO6 — CID 54714086

IUPAC4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1cnc2ccccc2c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C28H17NO6/c30-25-17-8-2-5-11-20(17)34-27(32)23(25)22(16-13-15-7-1-4-10-19(15)29-14-16)24-26(31)18-9-3-6-12-21(18)35-28(24)33/h1-14,22,30-31H
InChIKeyOATUCGPJXJOYHJ-UHFFFAOYSA-N
MW463.45 g/mol
LogP5.04
Rot. Bonds3

About 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]chromen-2-one

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]chromen-2-one (PubChem CID 54714086) has the molecular formula C28H17NO6 and a molecular weight of 463.45 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]chromen-2-one
PubChem CID54714086
Molecular FormulaC28H17NO6
Molecular Weight463.45 g/mol
Exact Mass463.11
IUPAC Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1cnc2ccccc2c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C28H17NO6/c30-25-17-8-2-5-11-20(17)34-27(32)23(25)22(16-13-15-7-1-4-10-19(15)29-14-16)24-26(31)18-9-3-6-12-21(18)35-28(24)33/h1-14,22,30-31H
InChIKeyOATUCGPJXJOYHJ-UHFFFAOYSA-N
XLogP5.04
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.45
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]chromen-2-one (CID 54714086) is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]chromen-2-one is O=c1oc2ccccc2c(O)c1C(c1cnc2ccccc2c1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]chromen-2-one?
The InChIKey is OATUCGPJXJOYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17NO6/c30-25-17-8-2-5-11-20(17)34-27(32)23(25)22(16-13-15-7-1-4-10-19(15)29-14-16)24-26(31)18-9-3-6-12-21(18)35-28(24)33/h1-14,22,30-31H.
What are the key properties of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]chromen-2-one?
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]chromen-2-one has a molecular weight of 463.45 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]chromen-2-one is sourced from PubChem (CID 54714086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).