(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate

C20H17FO5 — CID 8914762

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate
SMILESCc1cc2oc(=O)cc(COC(=O)COc3cccc(F)c3)c2cc1C
InChIInChI=1S/C20H17FO5/c1-12-6-17-14(8-19(22)26-18(17)7-13(12)2)10-25-20(23)11-24-16-5-3-4-15(21)9-16/h3-9H,10-11H2,1-2H3
InChIKeyWDXVOJGUGJXBGB-UHFFFAOYSA-N
MW356.35 g/mol
LogP3.67
Rot. Bonds5

About (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate (PubChem CID 8914762) has the molecular formula C20H17FO5 and a molecular weight of 356.35 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate
PubChem CID8914762
Molecular FormulaC20H17FO5
Molecular Weight356.35 g/mol
Exact Mass356.11
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate
SMILESCc1cc2oc(=O)cc(COC(=O)COc3cccc(F)c3)c2cc1C
InChIInChI=1S/C20H17FO5/c1-12-6-17-14(8-19(22)26-18(17)7-13(12)2)10-25-20(23)11-24-16-5-3-4-15(21)9-16/h3-9H,10-11H2,1-2H3
InChIKeyWDXVOJGUGJXBGB-UHFFFAOYSA-N
XLogP3.67
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenoxy)acetate
CID 8922777
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate
CID 8913913
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate
CID 7853741
(4-ethyl-2-oxochromen-7-yl) 2-(3-fluorophenoxy)acetate
CID 8879849
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate
CID 8612244
(7-methyl-2-oxochromen-4-yl)methyl 2-(3-acetylphenoxy)acetate
CID 7902974
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate
CID 7764002
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4857472
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7902820
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate
CID 7864171
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate
CID 7795348
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 7840609

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate (CID 8914762) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate is Cc1cc2oc(=O)cc(COC(=O)COc3cccc(F)c3)c2cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate?
The InChIKey is WDXVOJGUGJXBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO5/c1-12-6-17-14(8-19(22)26-18(17)7-13(12)2)10-25-20(23)11-24-16-5-3-4-15(21)9-16/h3-9H,10-11H2,1-2H3.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate has a molecular weight of 356.35 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate is sourced from PubChem (CID 8914762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).