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

C28H22O7 — CID 54704455

IUPAC4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-7-methylchromen-2-one
SMILESCOc1ccc(C(c2c(O)c3ccc(C)cc3oc2=O)c2c(O)c3ccc(C)cc3oc2=O)cc1
InChIInChI=1S/C28H22O7/c1-14-4-10-18-20(12-14)34-27(31)23(25(18)29)22(16-6-8-17(33-3)9-7-16)24-26(30)19-11-5-15(2)13-21(19)35-28(24)32/h4-13,22,29-30H,1-3H3
InChIKeyJIYDXHVCOUMADU-UHFFFAOYSA-N
MW470.48 g/mol
LogP5.12
Rot. Bonds4

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

4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-7-methylchromen-2-one (PubChem CID 54704455) has the molecular formula C28H22O7 and a molecular weight of 470.48 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-7-methylchromen-2-one
PubChem CID54704455
Molecular FormulaC28H22O7
Molecular Weight470.48 g/mol
Exact Mass470.14
IUPAC Name4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-7-methylchromen-2-one
SMILESCOc1ccc(C(c2c(O)c3ccc(C)cc3oc2=O)c2c(O)c3ccc(C)cc3oc2=O)cc1
InChIInChI=1S/C28H22O7/c1-14-4-10-18-20(12-14)34-27(31)23(25(18)29)22(16-6-8-17(33-3)9-7-16)24-26(30)19-11-5-15(2)13-21(19)35-28(24)32/h4-13,22,29-30H,1-3H3
InChIKeyJIYDXHVCOUMADU-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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Related Compounds

1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)thiourea
CID 118855512
4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one
CID 135015440
4-hydroxy-3,7-dimethylchromen-2-one
CID 54727939
4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-7-methylchromen-2-one
CID 59746728
3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid
CID 54687528
3-[[3-[bis(4,7-dihydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4,7-dihydroxy-2-oxochromen-3-yl)methyl]-4,7-dihydroxychromen-2-one
CID 54738681
4-hydroxy-7-methoxy-3-(4-methylphenyl)sulfonylchromen-2-one
CID 54695448
methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54682609
6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-yloxyphenyl)methyl]-4-hydroxychromen-2-one
CID 59746676
3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 134091551
[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,5-diacetyloxybenzoate
CID 54713590
3-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54708507

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-7-methylchromen-2-one?
The IUPAC name of 4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-7-methylchromen-2-one (CID 54704455) is 4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-7-methylchromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-7-methylchromen-2-one is COc1ccc(C(c2c(O)c3ccc(C)cc3oc2=O)c2c(O)c3ccc(C)cc3oc2=O)cc1.
What is the InChIKey of 4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-7-methylchromen-2-one?
The InChIKey is JIYDXHVCOUMADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O7/c1-14-4-10-18-20(12-14)34-27(31)23(25(18)29)22(16-6-8-17(33-3)9-7-16)24-26(30)19-11-5-15(2)13-21(19)35-28(24)32/h4-13,22,29-30H,1-3H3.
What are the key properties of 4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-7-methylchromen-2-one?
4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-7-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-7-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-7-methylchromen-2-one is sourced from PubChem (CID 54704455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).