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

C32H22O7 — CID 100934836

IUPAC4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-phenylmethoxyphenyl)methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1ccccc1OCc1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C32H22O7/c33-29-21-13-5-8-16-24(21)38-31(35)27(29)26(28-30(34)22-14-6-9-17-25(22)39-32(28)36)20-12-4-7-15-23(20)37-18-19-10-2-1-3-11-19/h1-17,26,33-34H,18H2
InChIKeyBVNNQBZDQYJSSE-UHFFFAOYSA-N
MW518.52 g/mol
LogP6.07
Rot. Bonds6

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

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-phenylmethoxyphenyl)methyl]chromen-2-one (PubChem CID 100934836) has the molecular formula C32H22O7 and a molecular weight of 518.52 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-phenylmethoxyphenyl)methyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-phenylmethoxyphenyl)methyl]chromen-2-one
PubChem CID100934836
Molecular FormulaC32H22O7
Molecular Weight518.52 g/mol
Exact Mass518.14
IUPAC Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-phenylmethoxyphenyl)methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1ccccc1OCc1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C32H22O7/c33-29-21-13-5-8-16-24(21)38-31(35)27(29)26(28-30(34)22-14-6-9-17-25(22)39-32(28)36)20-12-4-7-15-23(20)37-18-19-10-2-1-3-11-19/h1-17,26,33-34H,18H2
InChIKeyBVNNQBZDQYJSSE-UHFFFAOYSA-N
XLogP6.07
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.52
LogP ≤ 56.07
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

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)-(2,3,4-trimethoxyphenyl)methyl]chromen-2-one
CID 54725152
3-(1,3-diphenylpropyl)-4-hydroxychromen-2-one
CID 54711496
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-hydroxy-5-phenyldiazenylphenyl)methyl]chromen-2-one
CID 137083141
3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 171352988
methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]propanoate
CID 99992519
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-pyridin-2-ylmethyl]chromen-2-one
CID 54682197
3-(4-hydroxy-2-oxochromen-3-yl)-3-naphthalen-1-ylpropanoic acid
CID 87271574
3-[(3,5-dibromo-2-hydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54732573
4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one
CID 54704412
3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 134091551
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-[(E)-2-phenylethenyl]phenyl]methyl]chromen-2-one
CID 54685683

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-phenylmethoxyphenyl)methyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-phenylmethoxyphenyl)methyl]chromen-2-one (CID 100934836) is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-phenylmethoxyphenyl)methyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-phenylmethoxyphenyl)methyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-phenylmethoxyphenyl)methyl]chromen-2-one is O=c1oc2ccccc2c(O)c1C(c1ccccc1OCc1ccccc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-phenylmethoxyphenyl)methyl]chromen-2-one?
The InChIKey is BVNNQBZDQYJSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22O7/c33-29-21-13-5-8-16-24(21)38-31(35)27(29)26(28-30(34)22-14-6-9-17-25(22)39-32(28)36)20-12-4-7-15-23(20)37-18-19-10-2-1-3-11-19/h1-17,26,33-34H,18H2.
What are the key properties of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-phenylmethoxyphenyl)methyl]chromen-2-one?
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-phenylmethoxyphenyl)methyl]chromen-2-one has a molecular weight of 518.52 g/mol, XLogP of 6.07, 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)-(2-phenylmethoxyphenyl)methyl]chromen-2-one is sourced from PubChem (CID 100934836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).