3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one

C25H14Cl2O6 — CID 171352988

IUPAC3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1c(Cl)cccc1Cl)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C25H14Cl2O6/c26-14-8-5-9-15(27)18(14)19(20-22(28)12-6-1-3-10-16(12)32-24(20)30)21-23(29)13-7-2-4-11-17(13)33-25(21)31/h1-11,19,28-29H
InChIKeyQZGSCNOGFYSERW-UHFFFAOYSA-N
MW481.29 g/mol
LogP5.80
Rot. Bonds3

About 3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one

3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one (PubChem CID 171352988) has the molecular formula C25H14Cl2O6 and a molecular weight of 481.29 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
PubChem CID171352988
Molecular FormulaC25H14Cl2O6
Molecular Weight481.29 g/mol
Exact Mass480.02
IUPAC Name3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1c(Cl)cccc1Cl)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C25H14Cl2O6/c26-14-8-5-9-15(27)18(14)19(20-22(28)12-6-1-3-10-16(12)32-24(20)30)21-23(29)13-7-2-4-11-17(13)33-25(21)31/h1-11,19,28-29H
InChIKeyQZGSCNOGFYSERW-UHFFFAOYSA-N
XLogP5.80
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.29
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54695589
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-pyridin-2-ylmethyl]chromen-2-one
CID 54682197
N-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide
CID 58550677
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-[(E)-2-phenylethenyl]phenyl]methyl]chromen-2-one
CID 54685683
methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54682609
3-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-4-hydroxychromen-2-one
CID 102490093
1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-chlorophenyl)thiourea
CID 118855503
3-[(3,5-dibromo-2-hydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54732573
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-propan-2-yloxyphenyl)methyl]chromen-2-one
CID 139833899
4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)-2-naphthalen-1-yl-2-oxoethyl]chromen-2-one
CID 122387913
3-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 59746836
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2,3,4-trimethoxyphenyl)methyl]chromen-2-one
CID 54725152

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one (CID 171352988) is 3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one is O=c1oc2ccccc2c(O)c1C(c1c(Cl)cccc1Cl)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The InChIKey is QZGSCNOGFYSERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14Cl2O6/c26-14-8-5-9-15(27)18(14)19(20-22(28)12-6-1-3-10-16(12)32-24(20)30)21-23(29)13-7-2-4-11-17(13)33-25(21)31/h1-11,19,28-29H.
What are the key properties of 3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one has a molecular weight of 481.29 g/mol, XLogP of 5.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 171352988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).