6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-yloxyphenyl)methyl]-4-hydroxychromen-2-one

C28H20F2O7 — CID 59746676

IUPAC6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-yloxyphenyl)methyl]-4-hydroxychromen-2-one
SMILESCC(C)Oc1ccc(C(c2c(O)c3cc(F)ccc3oc2=O)c2c(O)c3cc(F)ccc3oc2=O)cc1
InChIInChI=1S/C28H20F2O7/c1-13(2)35-17-7-3-14(4-8-17)22(23-25(31)18-11-15(29)5-9-20(18)36-27(23)33)24-26(32)19-12-16(30)6-10-21(19)37-28(24)34/h3-13,22,31-32H,1-2H3
InChIKeyJLDQZPGVMZQNQF-UHFFFAOYSA-N
MW506.46 g/mol
LogP5.56
Rot. Bonds5

About 6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-yloxyphenyl)methyl]-4-hydroxychromen-2-one

6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-yloxyphenyl)methyl]-4-hydroxychromen-2-one (PubChem CID 59746676) has the molecular formula C28H20F2O7 and a molecular weight of 506.46 g/mol. Its IUPAC name is 6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-yloxyphenyl)methyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-yloxyphenyl)methyl]-4-hydroxychromen-2-one
PubChem CID59746676
Molecular FormulaC28H20F2O7
Molecular Weight506.46 g/mol
Exact Mass506.12
IUPAC Name6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-yloxyphenyl)methyl]-4-hydroxychromen-2-one
SMILESCC(C)Oc1ccc(C(c2c(O)c3cc(F)ccc3oc2=O)c2c(O)c3cc(F)ccc3oc2=O)cc1
InChIInChI=1S/C28H20F2O7/c1-13(2)35-17-7-3-14(4-8-17)22(23-25(31)18-11-15(29)5-9-20(18)36-27(23)33)24-26(32)19-12-16(30)6-10-21(19)37-28(24)34/h3-13,22,31-32H,1-2H3
InChIKeyJLDQZPGVMZQNQF-UHFFFAOYSA-N
XLogP5.56
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.46
LogP ≤ 55.56
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)-(4-propan-2-yloxyphenyl)methyl]-4-hydroxychromen-2-one?
The IUPAC name of 6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-yloxyphenyl)methyl]-4-hydroxychromen-2-one (CID 59746676) is 6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-yloxyphenyl)methyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-yloxyphenyl)methyl]-4-hydroxychromen-2-one?
The canonical SMILES for 6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-yloxyphenyl)methyl]-4-hydroxychromen-2-one is CC(C)Oc1ccc(C(c2c(O)c3cc(F)ccc3oc2=O)c2c(O)c3cc(F)ccc3oc2=O)cc1.
What is the InChIKey of 6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-yloxyphenyl)methyl]-4-hydroxychromen-2-one?
The InChIKey is JLDQZPGVMZQNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2O7/c1-13(2)35-17-7-3-14(4-8-17)22(23-25(31)18-11-15(29)5-9-20(18)36-27(23)33)24-26(32)19-12-16(30)6-10-21(19)37-28(24)34/h3-13,22,31-32H,1-2H3.
What are the key properties of 6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-yloxyphenyl)methyl]-4-hydroxychromen-2-one?
6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-yloxyphenyl)methyl]-4-hydroxychromen-2-one has a molecular weight of 506.46 g/mol, XLogP of 5.56, 5 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)-(4-propan-2-yloxyphenyl)methyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 59746676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).