4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-hydroxy-5-phenyldiazenylphenyl)methyl]chromen-2-one

C31H20N2O7 — CID 137083141

IUPAC4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-hydroxy-5-phenyldiazenylphenyl)methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1cc(/N=N/c2ccccc2)ccc1O)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C31H20N2O7/c34-22-15-14-18(33-32-17-8-2-1-3-9-17)16-21(22)25(26-28(35)19-10-4-6-12-23(19)39-30(26)37)27-29(36)20-11-5-7-13-24(20)40-31(27)38/h1-16,25,34-36H/b33-32+
InChIKeyNKBYAQKVMNNGOW-ULIFNZDWSA-N
MW532.51 g/mol
LogP6.61
Rot. Bonds5

About 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-hydroxy-5-phenyldiazenylphenyl)methyl]chromen-2-one

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-hydroxy-5-phenyldiazenylphenyl)methyl]chromen-2-one (PubChem CID 137083141) has the molecular formula C31H20N2O7 and a molecular weight of 532.51 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-hydroxy-5-phenyldiazenylphenyl)methyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-hydroxy-5-phenyldiazenylphenyl)methyl]chromen-2-one
PubChem CID137083141
Molecular FormulaC31H20N2O7
Molecular Weight532.51 g/mol
Exact Mass532.13
IUPAC Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-hydroxy-5-phenyldiazenylphenyl)methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1cc(/N=N/c2ccccc2)ccc1O)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C31H20N2O7/c34-22-15-14-18(33-32-17-8-2-1-3-9-17)16-21(22)25(26-28(35)19-10-4-6-12-23(19)39-30(26)37)27-29(36)20-11-5-7-13-24(20)40-31(27)38/h1-16,25,34-36H/b33-32+
InChIKeyNKBYAQKVMNNGOW-ULIFNZDWSA-N
XLogP6.61
TPSA145.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.51
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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
3-[(3,5-dibromo-2-hydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54732573
3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 171352988
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-phenylmethoxyphenyl)methyl]chromen-2-one
CID 100934836
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-propan-2-yloxyphenyl)methyl]chromen-2-one
CID 139833899
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-[(E)-2-phenylethenyl]phenyl]methyl]chromen-2-one
CID 54685683
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2,3,4-trimethoxyphenyl)methyl]chromen-2-one
CID 54725152
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-pyridin-2-ylmethyl]chromen-2-one
CID 54682197
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]chromen-2-one
CID 54675815
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-[(3-methylphenyl)-(4-oxochromen-3-yl)methyl]chromen-2-one
CID 132918136
4-hydroxy-3-[(3-hydroxy-4-methoxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one
CID 54679257

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-hydroxy-5-phenyldiazenylphenyl)methyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-hydroxy-5-phenyldiazenylphenyl)methyl]chromen-2-one (CID 137083141) is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-hydroxy-5-phenyldiazenylphenyl)methyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-hydroxy-5-phenyldiazenylphenyl)methyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-hydroxy-5-phenyldiazenylphenyl)methyl]chromen-2-one is O=c1oc2ccccc2c(O)c1C(c1cc(/N=N/c2ccccc2)ccc1O)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-hydroxy-5-phenyldiazenylphenyl)methyl]chromen-2-one?
The InChIKey is NKBYAQKVMNNGOW-ULIFNZDWSA-N. The full InChI is InChI=1S/C31H20N2O7/c34-22-15-14-18(33-32-17-8-2-1-3-9-17)16-21(22)25(26-28(35)19-10-4-6-12-23(19)39-30(26)37)27-29(36)20-11-5-7-13-24(20)40-31(27)38/h1-16,25,34-36H/b33-32+.
What are the key properties of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-hydroxy-5-phenyldiazenylphenyl)methyl]chromen-2-one?
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-hydroxy-5-phenyldiazenylphenyl)methyl]chromen-2-one has a molecular weight of 532.51 g/mol, XLogP of 6.61, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-hydroxy-5-phenyldiazenylphenyl)methyl]chromen-2-one is sourced from PubChem (CID 137083141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).