6-ethyl-3-[(6-ethyl-4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]-4-hydroxychromen-2-one

C32H25NO6 — CID 59746720

IUPAC6-ethyl-3-[(6-ethyl-4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]-4-hydroxychromen-2-one
SMILESCCc1ccc2oc(=O)c(C(c3cnc4ccccc4c3)c3c(O)c4cc(CC)ccc4oc3=O)c(O)c2c1
InChIInChI=1S/C32H25NO6/c1-3-17-9-11-24-21(13-17)29(34)27(31(36)38-24)26(20-15-19-7-5-6-8-23(19)33-16-20)28-30(35)22-14-18(4-2)10-12-25(22)39-32(28)37/h5-16,26,34-35H,3-4H2,1-2H3
InChIKeyWZEGWFFSMJFOLI-UHFFFAOYSA-N
MW519.55 g/mol
LogP6.16
Rot. Bonds5

About 6-ethyl-3-[(6-ethyl-4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]-4-hydroxychromen-2-one

6-ethyl-3-[(6-ethyl-4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]-4-hydroxychromen-2-one (PubChem CID 59746720) has the molecular formula C32H25NO6 and a molecular weight of 519.55 g/mol. Its IUPAC name is 6-ethyl-3-[(6-ethyl-4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name6-ethyl-3-[(6-ethyl-4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]-4-hydroxychromen-2-one
PubChem CID59746720
Molecular FormulaC32H25NO6
Molecular Weight519.55 g/mol
Exact Mass519.17
IUPAC Name6-ethyl-3-[(6-ethyl-4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]-4-hydroxychromen-2-one
SMILESCCc1ccc2oc(=O)c(C(c3cnc4ccccc4c3)c3c(O)c4cc(CC)ccc4oc3=O)c(O)c2c1
InChIInChI=1S/C32H25NO6/c1-3-17-9-11-24-21(13-17)29(34)27(31(36)38-24)26(20-15-19-7-5-6-8-23(19)33-16-20)28-30(35)22-14-18(4-2)10-12-25(22)39-32(28)37/h5-16,26,34-35H,3-4H2,1-2H3
InChIKeyWZEGWFFSMJFOLI-UHFFFAOYSA-N
XLogP6.16
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.55
LogP ≤ 56.16
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 6-ethyl-3-[(6-ethyl-4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]-4-hydroxychromen-2-one?
The IUPAC name of 6-ethyl-3-[(6-ethyl-4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]-4-hydroxychromen-2-one (CID 59746720) is 6-ethyl-3-[(6-ethyl-4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 6-ethyl-3-[(6-ethyl-4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]-4-hydroxychromen-2-one?
The canonical SMILES for 6-ethyl-3-[(6-ethyl-4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]-4-hydroxychromen-2-one is CCc1ccc2oc(=O)c(C(c3cnc4ccccc4c3)c3c(O)c4cc(CC)ccc4oc3=O)c(O)c2c1.
What is the InChIKey of 6-ethyl-3-[(6-ethyl-4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]-4-hydroxychromen-2-one?
The InChIKey is WZEGWFFSMJFOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25NO6/c1-3-17-9-11-24-21(13-17)29(34)27(31(36)38-24)26(20-15-19-7-5-6-8-23(19)33-16-20)28-30(35)22-14-18(4-2)10-12-25(22)39-32(28)37/h5-16,26,34-35H,3-4H2,1-2H3.
What are the key properties of 6-ethyl-3-[(6-ethyl-4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]-4-hydroxychromen-2-one?
6-ethyl-3-[(6-ethyl-4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]-4-hydroxychromen-2-one has a molecular weight of 519.55 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-[(6-ethyl-4-hydroxy-2-oxochromen-3-yl)-quinolin-3-ylmethyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 59746720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).