4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-6-methylchromen-2-one

C28H22O7 — CID 54680369

IUPAC4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-6-methylchromen-2-one
SMILESCOc1ccc(C(c2c(O)c3cc(C)ccc3oc2=O)c2c(O)c3cc(C)ccc3oc2=O)cc1
InChIInChI=1S/C28H22O7/c1-14-4-10-20-18(12-14)25(29)23(27(31)34-20)22(16-6-8-17(33-3)9-7-16)24-26(30)19-13-15(2)5-11-21(19)35-28(24)32/h4-13,22,29-30H,1-3H3
InChIKeyYLAYIRUCODAPLS-UHFFFAOYSA-N
MW470.48 g/mol
LogP5.12
Rot. Bonds4

About 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-6-methylchromen-2-one

4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-6-methylchromen-2-one (PubChem CID 54680369) has the molecular formula C28H22O7 and a molecular weight of 470.48 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-6-methylchromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-6-methylchromen-2-one
PubChem CID54680369
Molecular FormulaC28H22O7
Molecular Weight470.48 g/mol
Exact Mass470.14
IUPAC Name4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-6-methylchromen-2-one
SMILESCOc1ccc(C(c2c(O)c3cc(C)ccc3oc2=O)c2c(O)c3cc(C)ccc3oc2=O)cc1
InChIInChI=1S/C28H22O7/c1-14-4-10-20-18(12-14)25(29)23(27(31)34-20)22(16-6-8-17(33-3)9-7-16)24-26(30)19-13-15(2)5-11-21(19)35-28(24)32/h4-13,22,29-30H,1-3H3
InChIKeyYLAYIRUCODAPLS-UHFFFAOYSA-N
XLogP5.12
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 55.12
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-6-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-6-methylchromen-2-one?
The IUPAC name of 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-6-methylchromen-2-one (CID 54680369) is 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-6-methylchromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-6-methylchromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-6-methylchromen-2-one is COc1ccc(C(c2c(O)c3cc(C)ccc3oc2=O)c2c(O)c3cc(C)ccc3oc2=O)cc1.
What is the InChIKey of 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-6-methylchromen-2-one?
The InChIKey is YLAYIRUCODAPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O7/c1-14-4-10-20-18(12-14)25(29)23(27(31)34-20)22(16-6-8-17(33-3)9-7-16)24-26(30)19-13-15(2)5-11-21(19)35-28(24)32/h4-13,22,29-30H,1-3H3.
What are the key properties of 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-6-methylchromen-2-one?
4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-6-methylchromen-2-one has a molecular weight of 470.48 g/mol, XLogP of 5.12, 4 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-6-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-6-methylchromen-2-one is sourced from PubChem (CID 54680369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).