(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate

C19H16O5 — CID 8708493

IUPAC(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
SMILESCc1cccc(C(=O)OCc2cc(=O)oc3c(C)c(O)ccc23)c1
InChIInChI=1S/C19H16O5/c1-11-4-3-5-13(8-11)19(22)23-10-14-9-17(21)24-18-12(2)16(20)7-6-15(14)18/h3-9,20H,10H2,1-2H3
InChIKeyNSLOYEUYDOHLCB-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.47
Rot. Bonds3

About (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate

(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate (PubChem CID 8708493) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate.

Molecular Properties

Compound Name(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
PubChem CID8708493
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Name(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
SMILESCc1cccc(C(=O)OCc2cc(=O)oc3c(C)c(O)ccc23)c1
InChIInChI=1S/C19H16O5/c1-11-4-3-5-13(8-11)19(22)23-10-14-9-17(21)24-18-12(2)16(20)7-6-15(14)18/h3-9,20H,10H2,1-2H3
InChIKeyNSLOYEUYDOHLCB-UHFFFAOYSA-N
XLogP3.47
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-bromobenzoate
CID 7959085
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 7960565
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
CID 8702844
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 7382063
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 4653160
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724539
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 2-oxo-1H-quinoline-4-carboxylate
CID 8789210
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate
CID 8753834
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate
CID 25434663
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960824
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate
CID 8913913
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8575225

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate?
The IUPAC name of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate (CID 8708493) is (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate.
What is the SMILES notation for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate?
The canonical SMILES for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate is Cc1cccc(C(=O)OCc2cc(=O)oc3c(C)c(O)ccc23)c1.
What is the InChIKey of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate?
The InChIKey is NSLOYEUYDOHLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5/c1-11-4-3-5-13(8-11)19(22)23-10-14-9-17(21)24-18-12(2)16(20)7-6-15(14)18/h3-9,20H,10H2,1-2H3.
What are the key properties of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate?
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate has a molecular weight of 324.33 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate is sourced from PubChem (CID 8708493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).