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

C18H14O5 — CID 54690322

IUPACmethyl 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1Cc1c(O)c2ccccc2oc1=O
InChIInChI=1S/C18H14O5/c1-22-17(20)12-7-3-2-6-11(12)10-14-16(19)13-8-4-5-9-15(13)23-18(14)21/h2-9,19H,10H2,1H3
InChIKeyQFRRHLHERXZZEO-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.88
Rot. Bonds3

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

methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate (PubChem CID 54690322) has the molecular formula C18H14O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
PubChem CID54690322
Molecular FormulaC18H14O5
Molecular Weight310.31 g/mol
Exact Mass310.08
IUPAC Namemethyl 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1Cc1c(O)c2ccccc2oc1=O
InChIInChI=1S/C18H14O5/c1-22-17(20)12-7-3-2-6-11(12)10-14-16(19)13-8-4-5-9-15(13)23-18(14)21/h2-9,19H,10H2,1H3
InChIKeyQFRRHLHERXZZEO-UHFFFAOYSA-N
XLogP2.88
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]chromen-2-one
CID 54677997
3-benzyl-4-hydroxychromen-2-one;ethane
CID 91487265
acetic acid;3-benzyl-4-hydroxychromen-2-one;methane
CID 160553428
methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate
CID 135485025
methyl 10-benzyl-9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate
CID 102039954
4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one
CID 76852674
4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one
CID 54706563
methyl 9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate
CID 102039945
4-hydroxy-3-[(3-methylphenyl)methyl]chromen-2-one
CID 173160792
methyl 9-hydroxy-6-oxo-10-(2-phenylethyl)benzo[c]chromene-8-carboxylate
CID 102039955
4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
CID 54706607
(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54718618

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate?
The IUPAC name of methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate (CID 54690322) is methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate?
The canonical SMILES for methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate is COC(=O)c1ccccc1Cc1c(O)c2ccccc2oc1=O.
What is the InChIKey of methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate?
The InChIKey is QFRRHLHERXZZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5/c1-22-17(20)12-7-3-2-6-11(12)10-14-16(19)13-8-4-5-9-15(13)23-18(14)21/h2-9,19H,10H2,1H3.
What are the key properties of methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate?
methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate has a molecular weight of 310.31 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate is sourced from PubChem (CID 54690322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).