4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-7-methylchromen-2-one

C30H21NO6 — CID 59746728

IUPAC4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-7-methylchromen-2-one
SMILESCc1ccc2c(O)c(C(c3c(O)c4ccc(C)cc4oc3=O)c3ccnc4ccccc34)c(=O)oc2c1
InChIInChI=1S/C30H21NO6/c1-15-7-9-19-22(13-15)36-29(34)25(27(19)32)24(18-11-12-31-21-6-4-3-5-17(18)21)26-28(33)20-10-8-16(2)14-23(20)37-30(26)35/h3-14,24,32-33H,1-2H3
InChIKeyMNBXJOPQZSEKPA-UHFFFAOYSA-N
MW491.50 g/mol
LogP5.66
Rot. Bonds3

About 4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-7-methylchromen-2-one

4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-7-methylchromen-2-one (PubChem CID 59746728) has the molecular formula C30H21NO6 and a molecular weight of 491.50 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-7-methylchromen-2-one
PubChem CID59746728
Molecular FormulaC30H21NO6
Molecular Weight491.50 g/mol
Exact Mass491.14
IUPAC Name4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-7-methylchromen-2-one
SMILESCc1ccc2c(O)c(C(c3c(O)c4ccc(C)cc4oc3=O)c3ccnc4ccccc34)c(=O)oc2c1
InChIInChI=1S/C30H21NO6/c1-15-7-9-19-22(13-15)36-29(34)25(27(19)32)24(18-11-12-31-21-6-4-3-5-17(18)21)26-28(33)20-10-8-16(2)14-23(20)37-30(26)35/h3-14,24,32-33H,1-2H3
InChIKeyMNBXJOPQZSEKPA-UHFFFAOYSA-N
XLogP5.66
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 55.66
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-7-methyl-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-7-methylchromen-2-one?
The IUPAC name of 4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-7-methylchromen-2-one (CID 59746728) is 4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-7-methylchromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-7-methylchromen-2-one is Cc1ccc2c(O)c(C(c3c(O)c4ccc(C)cc4oc3=O)c3ccnc4ccccc34)c(=O)oc2c1.
What is the InChIKey of 4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-7-methylchromen-2-one?
The InChIKey is MNBXJOPQZSEKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21NO6/c1-15-7-9-19-22(13-15)36-29(34)25(27(19)32)24(18-11-12-31-21-6-4-3-5-17(18)21)26-28(33)20-10-8-16(2)14-23(20)37-30(26)35/h3-14,24,32-33H,1-2H3.
What are the key properties of 4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-7-methylchromen-2-one?
4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-7-methylchromen-2-one has a molecular weight of 491.50 g/mol, XLogP of 5.66, 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-7-methyl-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-7-methylchromen-2-one is sourced from PubChem (CID 59746728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).