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

C28H15F2NO6 — CID 59746703

IUPAC6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-quinolin-2-ylmethyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccc(F)cc2c(O)c1C(c1ccc2ccccc2n1)c1c(O)c2cc(F)ccc2oc1=O
InChIInChI=1S/C28H15F2NO6/c29-14-6-9-20-16(11-14)25(32)23(27(34)36-20)22(19-8-5-13-3-1-2-4-18(13)31-19)24-26(33)17-12-15(30)7-10-21(17)37-28(24)35/h1-12,22,32-33H
InChIKeyUSUSAVDPNZCPLP-UHFFFAOYSA-N
MW499.43 g/mol
LogP5.32
Rot. Bonds3

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

6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-quinolin-2-ylmethyl]-4-hydroxychromen-2-one (PubChem CID 59746703) has the molecular formula C28H15F2NO6 and a molecular weight of 499.43 g/mol. Its IUPAC name is 6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-quinolin-2-ylmethyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-quinolin-2-ylmethyl]-4-hydroxychromen-2-one
PubChem CID59746703
Molecular FormulaC28H15F2NO6
Molecular Weight499.43 g/mol
Exact Mass499.09
IUPAC Name6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-quinolin-2-ylmethyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccc(F)cc2c(O)c1C(c1ccc2ccccc2n1)c1c(O)c2cc(F)ccc2oc1=O
InChIInChI=1S/C28H15F2NO6/c29-14-6-9-20-16(11-14)25(32)23(27(34)36-20)22(19-8-5-13-3-1-2-4-18(13)31-19)24-26(33)17-12-15(30)7-10-21(17)37-28(24)35/h1-12,22,32-33H
InChIKeyUSUSAVDPNZCPLP-UHFFFAOYSA-N
XLogP5.32
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.43
LogP ≤ 55.32
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-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-quinolin-2-ylmethyl]-4-hydroxychromen-2-one?
The IUPAC name of 6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-quinolin-2-ylmethyl]-4-hydroxychromen-2-one (CID 59746703) is 6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-quinolin-2-ylmethyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-quinolin-2-ylmethyl]-4-hydroxychromen-2-one?
The canonical SMILES for 6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-quinolin-2-ylmethyl]-4-hydroxychromen-2-one is O=c1oc2ccc(F)cc2c(O)c1C(c1ccc2ccccc2n1)c1c(O)c2cc(F)ccc2oc1=O.
What is the InChIKey of 6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-quinolin-2-ylmethyl]-4-hydroxychromen-2-one?
The InChIKey is USUSAVDPNZCPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15F2NO6/c29-14-6-9-20-16(11-14)25(32)23(27(34)36-20)22(19-8-5-13-3-1-2-4-18(13)31-19)24-26(33)17-12-15(30)7-10-21(17)37-28(24)35/h1-12,22,32-33H.
What are the key properties of 6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-quinolin-2-ylmethyl]-4-hydroxychromen-2-one?
6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-quinolin-2-ylmethyl]-4-hydroxychromen-2-one has a molecular weight of 499.43 g/mol, XLogP of 5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-quinolin-2-ylmethyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 59746703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).