[2-hydroxy-4-(3-hydroxy-4-oxochromen-2-yl)phenyl] benzoate

C22H14O6 — CID 89208386

IUPAC[2-hydroxy-4-(3-hydroxy-4-oxochromen-2-yl)phenyl] benzoate
SMILESO=C(Oc1ccc(-c2oc3ccccc3c(=O)c2O)cc1O)c1ccccc1
InChIInChI=1S/C22H14O6/c23-16-12-14(10-11-18(16)28-22(26)13-6-2-1-3-7-13)21-20(25)19(24)15-8-4-5-9-17(15)27-21/h1-12,23,25H
InChIKeyCWRLSXXINJAOSO-UHFFFAOYSA-N
MW374.35 g/mol
LogP4.09
Rot. Bonds3

About [2-hydroxy-4-(3-hydroxy-4-oxochromen-2-yl)phenyl] benzoate

[2-hydroxy-4-(3-hydroxy-4-oxochromen-2-yl)phenyl] benzoate (PubChem CID 89208386) has the molecular formula C22H14O6 and a molecular weight of 374.35 g/mol. Its IUPAC name is [2-hydroxy-4-(3-hydroxy-4-oxochromen-2-yl)phenyl] benzoate.

Molecular Properties

Compound Name[2-hydroxy-4-(3-hydroxy-4-oxochromen-2-yl)phenyl] benzoate
PubChem CID89208386
Molecular FormulaC22H14O6
Molecular Weight374.35 g/mol
Exact Mass374.08
IUPAC Name[2-hydroxy-4-(3-hydroxy-4-oxochromen-2-yl)phenyl] benzoate
SMILESO=C(Oc1ccc(-c2oc3ccccc3c(=O)c2O)cc1O)c1ccccc1
InChIInChI=1S/C22H14O6/c23-16-12-14(10-11-18(16)28-22(26)13-6-2-1-3-7-13)21-20(25)19(24)15-8-4-5-9-17(15)27-21/h1-12,23,25H
InChIKeyCWRLSXXINJAOSO-UHFFFAOYSA-N
XLogP4.09
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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3-hydroxy-2-phenylchromen-4-one;sulfuric acid
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CID 46933843
[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 20999830
2-(3,5-dimethoxyphenyl)-3-hydroxychromen-4-one
CID 66573994
3-hydroxy-2-(2-methoxy-5-methylphenyl)chromen-4-one
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cobalt;3-hydroxy-2-phenylchromen-4-one;2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
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3,6,7-trihydroxy-2-phenylchromen-4-one
CID 141151974
3-fluoro-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 162653629

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-(3-hydroxy-4-oxochromen-2-yl)phenyl] benzoate?
The IUPAC name of [2-hydroxy-4-(3-hydroxy-4-oxochromen-2-yl)phenyl] benzoate (CID 89208386) is [2-hydroxy-4-(3-hydroxy-4-oxochromen-2-yl)phenyl] benzoate.
What is the SMILES notation for [2-hydroxy-4-(3-hydroxy-4-oxochromen-2-yl)phenyl] benzoate?
The canonical SMILES for [2-hydroxy-4-(3-hydroxy-4-oxochromen-2-yl)phenyl] benzoate is O=C(Oc1ccc(-c2oc3ccccc3c(=O)c2O)cc1O)c1ccccc1.
What is the InChIKey of [2-hydroxy-4-(3-hydroxy-4-oxochromen-2-yl)phenyl] benzoate?
The InChIKey is CWRLSXXINJAOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O6/c23-16-12-14(10-11-18(16)28-22(26)13-6-2-1-3-7-13)21-20(25)19(24)15-8-4-5-9-17(15)27-21/h1-12,23,25H.
What are the key properties of [2-hydroxy-4-(3-hydroxy-4-oxochromen-2-yl)phenyl] benzoate?
[2-hydroxy-4-(3-hydroxy-4-oxochromen-2-yl)phenyl] benzoate has a molecular weight of 374.35 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-(3-hydroxy-4-oxochromen-2-yl)phenyl] benzoate is sourced from PubChem (CID 89208386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).