methyl 2-(4-fluorophenyl)-2-(4-oxochromen-3-yl)acetate

C18H13FO4 — CID 154714068

IUPACmethyl 2-(4-fluorophenyl)-2-(4-oxochromen-3-yl)acetate
SMILESCOC(=O)C(c1ccc(F)cc1)c1coc2ccccc2c1=O
InChIInChI=1S/C18H13FO4/c1-22-18(21)16(11-6-8-12(19)9-7-11)14-10-23-15-5-3-2-4-13(15)17(14)20/h2-10,16H,1H3
InChIKeyVESMNIBTCLPEPB-UHFFFAOYSA-N
MW312.30 g/mol
LogP3.24
Rot. Bonds3

About methyl 2-(4-fluorophenyl)-2-(4-oxochromen-3-yl)acetate

methyl 2-(4-fluorophenyl)-2-(4-oxochromen-3-yl)acetate (PubChem CID 154714068) has the molecular formula C18H13FO4 and a molecular weight of 312.30 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-2-(4-oxochromen-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-2-(4-oxochromen-3-yl)acetate
PubChem CID154714068
Molecular FormulaC18H13FO4
Molecular Weight312.30 g/mol
Exact Mass312.08
IUPAC Namemethyl 2-(4-fluorophenyl)-2-(4-oxochromen-3-yl)acetate
SMILESCOC(=O)C(c1ccc(F)cc1)c1coc2ccccc2c1=O
InChIInChI=1S/C18H13FO4/c1-22-18(21)16(11-6-8-12(19)9-7-11)14-10-23-15-5-3-2-4-13(15)17(14)20/h2-10,16H,1H3
InChIKeyVESMNIBTCLPEPB-UHFFFAOYSA-N
XLogP3.24
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chlorophenyl)-hydroxymethyl]chromen-4-one
CID 102296183
tert-butyl [(4-oxochromen-3-yl)-phenylmethyl] carbonate
CID 102204800
1-amino-1-(1-benzofuran-3-yl)propan-2-one
CID 55273195
3-(2,5-difluorophenyl)chromen-4-one
CID 141334280
[1-benzofuran-3-yl-(5-fluoro-2-methoxyphenyl)methyl]hydrazine
CID 105262495
3-[hydroxy(pyridin-4-yl)methyl]chromen-4-one
CID 101244744
methyl 1-[amino(1-benzofuran-3-yl)methyl]cyclopropane-1-carboxylate
CID 116944424
1-benzofuran-3-yl(methoxy)methanamine
CID 116947357
2-N-tert-butyl-2-(4-oxochromen-3-yl)-1-N,1-N-diphenylethane-1,1,2-tricarboxamide
CID 139223501
[1-benzofuran-3-yl-(2-fluoro-3-methoxyphenyl)methyl]hydrazine
CID 105262431
methyl 2-[[2-(1-benzofuran-3-yl)acetyl]amino]propanoate
CID 110485821
3-[azido(phenyl)methyl]chromen-4-one
CID 11380383

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-2-(4-oxochromen-3-yl)acetate?
The IUPAC name of methyl 2-(4-fluorophenyl)-2-(4-oxochromen-3-yl)acetate (CID 154714068) is methyl 2-(4-fluorophenyl)-2-(4-oxochromen-3-yl)acetate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-2-(4-oxochromen-3-yl)acetate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-2-(4-oxochromen-3-yl)acetate is COC(=O)C(c1ccc(F)cc1)c1coc2ccccc2c1=O.
What is the InChIKey of methyl 2-(4-fluorophenyl)-2-(4-oxochromen-3-yl)acetate?
The InChIKey is VESMNIBTCLPEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FO4/c1-22-18(21)16(11-6-8-12(19)9-7-11)14-10-23-15-5-3-2-4-13(15)17(14)20/h2-10,16H,1H3.
What are the key properties of methyl 2-(4-fluorophenyl)-2-(4-oxochromen-3-yl)acetate?
methyl 2-(4-fluorophenyl)-2-(4-oxochromen-3-yl)acetate has a molecular weight of 312.30 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-2-(4-oxochromen-3-yl)acetate is sourced from PubChem (CID 154714068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).