methyl 4-[(E)-2-(6-fluoro-3-methyl-4-oxochromen-2-yl)ethenyl]benzoate

C20H15FO4 — CID 2120093

IUPACmethyl 4-[(E)-2-(6-fluoro-3-methyl-4-oxochromen-2-yl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2oc3ccc(F)cc3c(=O)c2C)cc1
InChIInChI=1S/C20H15FO4/c1-12-17(25-18-10-8-15(21)11-16(18)19(12)22)9-5-13-3-6-14(7-4-13)20(23)24-2/h3-11H,1-2H3/b9-5+
InChIKeyOIRBFVLGDOZZQI-WEVVVXLNSA-N
MW338.33 g/mol
LogP4.20
Rot. Bonds3

About methyl 4-[(E)-2-(6-fluoro-3-methyl-4-oxochromen-2-yl)ethenyl]benzoate

methyl 4-[(E)-2-(6-fluoro-3-methyl-4-oxochromen-2-yl)ethenyl]benzoate (PubChem CID 2120093) has the molecular formula C20H15FO4 and a molecular weight of 338.33 g/mol. Its IUPAC name is methyl 4-[(E)-2-(6-fluoro-3-methyl-4-oxochromen-2-yl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-(6-fluoro-3-methyl-4-oxochromen-2-yl)ethenyl]benzoate
PubChem CID2120093
Molecular FormulaC20H15FO4
Molecular Weight338.33 g/mol
Exact Mass338.10
IUPAC Namemethyl 4-[(E)-2-(6-fluoro-3-methyl-4-oxochromen-2-yl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2oc3ccc(F)cc3c(=O)c2C)cc1
InChIInChI=1S/C20H15FO4/c1-12-17(25-18-10-8-15(21)11-16(18)19(12)22)9-5-13-3-6-14(7-4-13)20(23)24-2/h3-11H,1-2H3/b9-5+
InChIKeyOIRBFVLGDOZZQI-WEVVVXLNSA-N
XLogP4.20
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxycarbonylphenyl) 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 18280346
methyl 4-[2-(7-hydroxy-4-oxo-3-phenylchromen-2-yl)ethenyl]benzoate
CID 6812295
3-methyl-2-(2-phenylethenyl)chromen-4-one
CID 85448922
methyl 4-[7-fluoro-2-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18855891
methyl 6-fluoro-4-oxochromene-3-carboxylate
CID 170871804
ethyl 2-[2-(4-methylphenyl)ethenyl]-4-oxo-3-propylchromene-6-carboxylate
CID 54101511
methyl 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate
CID 17391085
methyl 4-[(E)-3-[2-(dimethylamino)-4-fluorophenyl]-3-oxoprop-1-enyl]benzoate
CID 75535915
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
CID 170307924
CID 170307924
methyl 4-[2-(3-bromophenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18855895
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-(6-fluoro-3-methyl-4-oxochromen-2-yl)ethenyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-(6-fluoro-3-methyl-4-oxochromen-2-yl)ethenyl]benzoate (CID 2120093) is methyl 4-[(E)-2-(6-fluoro-3-methyl-4-oxochromen-2-yl)ethenyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-(6-fluoro-3-methyl-4-oxochromen-2-yl)ethenyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-(6-fluoro-3-methyl-4-oxochromen-2-yl)ethenyl]benzoate is COC(=O)c1ccc(/C=C/c2oc3ccc(F)cc3c(=O)c2C)cc1.
What is the InChIKey of methyl 4-[(E)-2-(6-fluoro-3-methyl-4-oxochromen-2-yl)ethenyl]benzoate?
The InChIKey is OIRBFVLGDOZZQI-WEVVVXLNSA-N. The full InChI is InChI=1S/C20H15FO4/c1-12-17(25-18-10-8-15(21)11-16(18)19(12)22)9-5-13-3-6-14(7-4-13)20(23)24-2/h3-11H,1-2H3/b9-5+.
What are the key properties of methyl 4-[(E)-2-(6-fluoro-3-methyl-4-oxochromen-2-yl)ethenyl]benzoate?
methyl 4-[(E)-2-(6-fluoro-3-methyl-4-oxochromen-2-yl)ethenyl]benzoate has a molecular weight of 338.33 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-(6-fluoro-3-methyl-4-oxochromen-2-yl)ethenyl]benzoate is sourced from PubChem (CID 2120093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).