4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3-propoxyphenyl)methyl]chromen-2-one

C28H22O7 — CID 139833895

IUPAC4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3-propoxyphenyl)methyl]chromen-2-one
SMILESCCCOc1cccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C28H22O7/c1-2-14-33-17-9-7-8-16(15-17)22(23-25(29)18-10-3-5-12-20(18)34-27(23)31)24-26(30)19-11-4-6-13-21(19)35-28(24)32/h3-13,15,22,29-30H,2,14H2,1H3
InChIKeyGUEDDKXVYKRFJS-UHFFFAOYSA-N
MW470.48 g/mol
LogP5.28
Rot. Bonds6

About 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3-propoxyphenyl)methyl]chromen-2-one

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3-propoxyphenyl)methyl]chromen-2-one (PubChem CID 139833895) has the molecular formula C28H22O7 and a molecular weight of 470.48 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3-propoxyphenyl)methyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3-propoxyphenyl)methyl]chromen-2-one
PubChem CID139833895
Molecular FormulaC28H22O7
Molecular Weight470.48 g/mol
Exact Mass470.14
IUPAC Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3-propoxyphenyl)methyl]chromen-2-one
SMILESCCCOc1cccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C28H22O7/c1-2-14-33-17-9-7-8-16(15-17)22(23-25(29)18-10-3-5-12-20(18)34-27(23)31)24-26(30)19-11-4-6-13-21(19)35-28(24)32/h3-13,15,22,29-30H,2,14H2,1H3
InChIKeyGUEDDKXVYKRFJS-UHFFFAOYSA-N
XLogP5.28
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 55.28
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

propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate
CID 87781345
3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 134091551
3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54695589
6-bromo-3-[(6-bromo-4-hydroxy-2-oxochromen-3-yl)-(3-phenoxyphenyl)methyl]-4-hydroxychromen-2-one
CID 59746743
3-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54708507
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
2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]indene-1,3-dione
CID 54720917
3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 171352988
3-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 59746836
methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54682609
4-hydroxy-3-[(3-hydroxy-4-methoxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one
CID 54679257
4-hydroxy-3-[(3-methylphenyl)-(4-oxochromen-3-yl)methyl]chromen-2-one
CID 132918136

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3-propoxyphenyl)methyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3-propoxyphenyl)methyl]chromen-2-one (CID 139833895) is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3-propoxyphenyl)methyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3-propoxyphenyl)methyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3-propoxyphenyl)methyl]chromen-2-one is CCCOc1cccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)c1.
What is the InChIKey of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3-propoxyphenyl)methyl]chromen-2-one?
The InChIKey is GUEDDKXVYKRFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O7/c1-2-14-33-17-9-7-8-16(15-17)22(23-25(29)18-10-3-5-12-20(18)34-27(23)31)24-26(30)19-11-4-6-13-21(19)35-28(24)32/h3-13,15,22,29-30H,2,14H2,1H3.
What are the key properties of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3-propoxyphenyl)methyl]chromen-2-one?
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3-propoxyphenyl)methyl]chromen-2-one has a molecular weight of 470.48 g/mol, XLogP of 5.28, 6 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-2-oxochromen-3-yl)-(3-propoxyphenyl)methyl]chromen-2-one is sourced from PubChem (CID 139833895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).