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

C19H15FO6 — CID 8702844

IUPAC(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2cc(=O)oc3c(C)c(O)ccc23)cc1F
InChIInChI=1S/C19H15FO6/c1-10-15(21)5-4-13-12(8-17(22)26-18(10)13)9-25-19(23)11-3-6-16(24-2)14(20)7-11/h3-8,21H,9H2,1-2H3
InChIKeyJKUIUKUPFNJVSW-UHFFFAOYSA-N
MW358.32 g/mol
LogP3.31
Rot. Bonds4

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

(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate (PubChem CID 8702844) has the molecular formula C19H15FO6 and a molecular weight of 358.32 g/mol. Its IUPAC name is (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
PubChem CID8702844
Molecular FormulaC19H15FO6
Molecular Weight358.32 g/mol
Exact Mass358.09
IUPAC Name(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2cc(=O)oc3c(C)c(O)ccc23)cc1F
InChIInChI=1S/C19H15FO6/c1-10-15(21)5-4-13-12(8-17(22)26-18(10)13)9-25-19(23)11-3-6-16(24-2)14(20)7-11/h3-8,21H,9H2,1-2H3
InChIKeyJKUIUKUPFNJVSW-UHFFFAOYSA-N
XLogP3.31
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methylbenzoate
CID 8708493
(7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
CID 8702528
(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 2-(4-methoxyphenoxy)acetate
CID 8874303
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate
CID 25434663
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 3380190
4-[(2,4-dichlorophenoxy)methyl]-7-hydroxy-8-methylchromen-2-one
CID 18291345
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534826
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate
CID 7744728
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate
CID 4017961
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 4653160

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate?
The IUPAC name of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate (CID 8702844) is (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate.
What is the SMILES notation for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate?
The canonical SMILES for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate is COc1ccc(C(=O)OCc2cc(=O)oc3c(C)c(O)ccc23)cc1F.
What is the InChIKey of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate?
The InChIKey is JKUIUKUPFNJVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FO6/c1-10-15(21)5-4-13-12(8-17(22)26-18(10)13)9-25-19(23)11-3-6-16(24-2)14(20)7-11/h3-8,21H,9H2,1-2H3.
What are the key properties of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate?
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate has a molecular weight of 358.32 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate is sourced from PubChem (CID 8702844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).