(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate

C21H19FO4 — CID 8552924

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate
SMILESCc1ccc2c(COC(=O)CCc3ccc(F)cc3)cc(=O)oc2c1C
InChIInChI=1S/C21H19FO4/c1-13-3-9-18-16(11-20(24)26-21(18)14(13)2)12-25-19(23)10-6-15-4-7-17(22)8-5-15/h3-5,7-9,11H,6,10,12H2,1-2H3
InChIKeyVFPJXHMYHXJKNL-UHFFFAOYSA-N
MW354.38 g/mol
LogP4.22
Rot. Bonds5

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate (PubChem CID 8552924) has the molecular formula C21H19FO4 and a molecular weight of 354.38 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate
PubChem CID8552924
Molecular FormulaC21H19FO4
Molecular Weight354.38 g/mol
Exact Mass354.13
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate
SMILESCc1ccc2c(COC(=O)CCc3ccc(F)cc3)cc(=O)oc2c1C
InChIInChI=1S/C21H19FO4/c1-13-3-9-18-16(11-20(24)26-21(18)14(13)2)12-25-19(23)10-6-15-4-7-17(22)8-5-15/h3-5,7-9,11H,6,10,12H2,1-2H3
InChIKeyVFPJXHMYHXJKNL-UHFFFAOYSA-N
XLogP4.22
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 30800330
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(2-ethoxyphenoxy)butanoate
CID 7147642
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(1H-indol-3-yl)butanoate
CID 5036747
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate
CID 8662659
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(4-fluorophenyl)methyl]azanium
CID 9256570
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate
CID 29394573
4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate
CID 4238078
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
CID 27188324
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534826
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793556
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(3-bromophenoxy)butanoate
CID 3994960
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 2495909

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate (CID 8552924) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate is Cc1ccc2c(COC(=O)CCc3ccc(F)cc3)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate?
The InChIKey is VFPJXHMYHXJKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO4/c1-13-3-9-18-16(11-20(24)26-21(18)14(13)2)12-25-19(23)10-6-15-4-7-17(22)8-5-15/h3-5,7-9,11H,6,10,12H2,1-2H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate has a molecular weight of 354.38 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 8552924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).