(4,8-dihydroxy-2-oxochromen-3-yl) benzoate

C16H10O6 — CID 54690486

IUPAC(4,8-dihydroxy-2-oxochromen-3-yl) benzoate
SMILESO=C(Oc1c(O)c2cccc(O)c2oc1=O)c1ccccc1
InChIInChI=1S/C16H10O6/c17-11-8-4-7-10-12(18)14(16(20)21-13(10)11)22-15(19)9-5-2-1-3-6-9/h1-8,17-18H
InChIKeyMZKYOKATDUUBBW-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.42
Rot. Bonds2

About (4,8-dihydroxy-2-oxochromen-3-yl) benzoate

(4,8-dihydroxy-2-oxochromen-3-yl) benzoate (PubChem CID 54690486) has the molecular formula C16H10O6 and a molecular weight of 298.25 g/mol. Its IUPAC name is (4,8-dihydroxy-2-oxochromen-3-yl) benzoate.

Molecular Properties

Compound Name(4,8-dihydroxy-2-oxochromen-3-yl) benzoate
PubChem CID54690486
Molecular FormulaC16H10O6
Molecular Weight298.25 g/mol
Exact Mass298.05
IUPAC Name(4,8-dihydroxy-2-oxochromen-3-yl) benzoate
SMILESO=C(Oc1c(O)c2cccc(O)c2oc1=O)c1ccccc1
InChIInChI=1S/C16H10O6/c17-11-8-4-7-10-12(18)14(16(20)21-13(10)11)22-15(19)9-5-2-1-3-6-9/h1-8,17-18H
InChIKeyMZKYOKATDUUBBW-UHFFFAOYSA-N
XLogP2.42
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.42
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

(3,8-diacetyloxy-2-oxochromen-4-yl) benzoate
CID 19929557
[3-benzoyloxy-8-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate
CID 19929068
(3-acetyloxy-8-methoxy-2-oxochromen-4-yl) benzoate
CID 19929915
4,8-dihydroxy-3-phenylchromen-2-one
CID 54721333
(2-oxophenanthro[9,10-b]pyran-3-yl) benzoate
CID 134911730
[2-oxo-3,8-di(propan-2-yl)chromen-4-yl] benzoate
CID 19929355
(5-hydroxynaphthalen-1-yl) benzoate
CID 646429
methyl 2-benzoyloxy-3-hydroxybenzoate
CID 68781973
[4-[(E)-hex-3-enoxy]-8-methoxy-2-oxochromen-3-yl] benzoate
CID 19929257
[8-acetyloxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate
CID 19929730
(3,5-diacetyloxy-2-oxochromen-4-yl) benzoate
CID 19929936
4,8-dihydroxy-3-(1-phenylpropyl)chromen-2-one
CID 71441489

Frequently Asked Questions

What is the IUPAC name of (4,8-dihydroxy-2-oxochromen-3-yl) benzoate?
The IUPAC name of (4,8-dihydroxy-2-oxochromen-3-yl) benzoate (CID 54690486) is (4,8-dihydroxy-2-oxochromen-3-yl) benzoate.
What is the SMILES notation for (4,8-dihydroxy-2-oxochromen-3-yl) benzoate?
The canonical SMILES for (4,8-dihydroxy-2-oxochromen-3-yl) benzoate is O=C(Oc1c(O)c2cccc(O)c2oc1=O)c1ccccc1.
What is the InChIKey of (4,8-dihydroxy-2-oxochromen-3-yl) benzoate?
The InChIKey is MZKYOKATDUUBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O6/c17-11-8-4-7-10-12(18)14(16(20)21-13(10)11)22-15(19)9-5-2-1-3-6-9/h1-8,17-18H.
What are the key properties of (4,8-dihydroxy-2-oxochromen-3-yl) benzoate?
(4,8-dihydroxy-2-oxochromen-3-yl) benzoate has a molecular weight of 298.25 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,8-dihydroxy-2-oxochromen-3-yl) benzoate is sourced from PubChem (CID 54690486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).