[4-(hydroxymethyl)-2-oxochromen-7-yl] benzoate

C17H12O5 — CID 132502490

IUPAC[4-(hydroxymethyl)-2-oxochromen-7-yl] benzoate
SMILESO=C(Oc1ccc2c(CO)cc(=O)oc2c1)c1ccccc1
InChIInChI=1S/C17H12O5/c18-10-12-8-16(19)22-15-9-13(6-7-14(12)15)21-17(20)11-4-2-1-3-5-11/h1-9,18H,10H2
InChIKeyOQIBJDWRZCSRPD-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.50
Rot. Bonds3

About [4-(hydroxymethyl)-2-oxochromen-7-yl] benzoate

[4-(hydroxymethyl)-2-oxochromen-7-yl] benzoate (PubChem CID 132502490) has the molecular formula C17H12O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is [4-(hydroxymethyl)-2-oxochromen-7-yl] benzoate.

Molecular Properties

Compound Name[4-(hydroxymethyl)-2-oxochromen-7-yl] benzoate
PubChem CID132502490
Molecular FormulaC17H12O5
Molecular Weight296.28 g/mol
Exact Mass296.07
IUPAC Name[4-(hydroxymethyl)-2-oxochromen-7-yl] benzoate
SMILESO=C(Oc1ccc2c(CO)cc(=O)oc2c1)c1ccccc1
InChIInChI=1S/C17H12O5/c18-10-12-8-16(19)22-15-9-13(6-7-14(12)15)21-17(20)11-4-2-1-3-5-11/h1-9,18H,10H2
InChIKeyOQIBJDWRZCSRPD-UHFFFAOYSA-N
XLogP2.50
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-ethyl-2-oxochromen-7-yl) 3,5-difluorobenzoate
CID 8879773
(2-oxo-4-propylchromen-7-yl) 4-fluorobenzoate
CID 7923721
(4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate
CID 7925901
(4-ethyl-2-oxochromen-7-yl) 3,4-dichlorobenzoate
CID 7925911
(4-ethyl-2-oxochromen-7-yl) 6-methylpyridine-3-carboxylate
CID 18149004
(2-oxo-4-propylchromen-7-yl) 2-chlorobenzoate
CID 2730629
(3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate
CID 1325092
(4-ethyl-6-hydroxy-2-oxochromen-7-yl) benzoate
CID 176776956
(4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate
CID 836179
2-[7-(2-hydroxyethoxy)-2-oxochromen-4-yl]acetic acid
CID 90350628
[2-oxo-4-(2-phenylethenyl)chromen-7-yl] acetate
CID 91605993
(2-oxo-4-propylchromen-7-yl) 5,6-dichloropyridine-3-carboxylate
CID 7750795

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-2-oxochromen-7-yl] benzoate?
The IUPAC name of [4-(hydroxymethyl)-2-oxochromen-7-yl] benzoate (CID 132502490) is [4-(hydroxymethyl)-2-oxochromen-7-yl] benzoate.
What is the SMILES notation for [4-(hydroxymethyl)-2-oxochromen-7-yl] benzoate?
The canonical SMILES for [4-(hydroxymethyl)-2-oxochromen-7-yl] benzoate is O=C(Oc1ccc2c(CO)cc(=O)oc2c1)c1ccccc1.
What is the InChIKey of [4-(hydroxymethyl)-2-oxochromen-7-yl] benzoate?
The InChIKey is OQIBJDWRZCSRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O5/c18-10-12-8-16(19)22-15-9-13(6-7-14(12)15)21-17(20)11-4-2-1-3-5-11/h1-9,18H,10H2.
What are the key properties of [4-(hydroxymethyl)-2-oxochromen-7-yl] benzoate?
[4-(hydroxymethyl)-2-oxochromen-7-yl] benzoate has a molecular weight of 296.28 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-2-oxochromen-7-yl] benzoate is sourced from PubChem (CID 132502490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).