7-[2-(4-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one

C18H13FO4 — CID 788625

IUPAC7-[2-(4-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(=O)c3ccc(F)cc3)ccc12
InChIInChI=1S/C18H13FO4/c1-11-8-18(21)23-17-9-14(6-7-15(11)17)22-10-16(20)12-2-4-13(19)5-3-12/h2-9H,10H2,1H3
InChIKeyHJQUDPMFUIOPQC-UHFFFAOYSA-N
MW312.30 g/mol
LogP3.50
Rot. Bonds4

About 7-[2-(4-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one

7-[2-(4-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one (PubChem CID 788625) has the molecular formula C18H13FO4 and a molecular weight of 312.30 g/mol. Its IUPAC name is 7-[2-(4-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[2-(4-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one
PubChem CID788625
Molecular FormulaC18H13FO4
Molecular Weight312.30 g/mol
Exact Mass312.08
IUPAC Name7-[2-(4-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(=O)c3ccc(F)cc3)ccc12
InChIInChI=1S/C18H13FO4/c1-11-8-18(21)23-17-9-14(6-7-15(11)17)22-10-16(20)12-2-4-13(19)5-3-12/h2-9H,10H2,1H3
InChIKeyHJQUDPMFUIOPQC-UHFFFAOYSA-N
XLogP3.50
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 53.50
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

[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844242
4-methyl-7-(2-naphthalen-2-yl-2-oxoethoxy)chromen-2-one
CID 882295
(3S)-3-methyl-5-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3-dihydroindol-2-one
CID 9078864
N-[(4-fluorophenyl)methyl]-N-methyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524874
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
N-(4-fluorophenyl)-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]acetamide
CID 7967934
4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518
(4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7741120
7-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 78788494
7-[2-(2,4-dimethoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 7967883
N'-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-2-(4-methylphenoxy)acetohydrazide
CID 19166677
N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[2-(4-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one (CID 788625) is 7-[2-(4-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[2-(4-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[2-(4-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCC(=O)c3ccc(F)cc3)ccc12.
What is the InChIKey of 7-[2-(4-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one?
The InChIKey is HJQUDPMFUIOPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FO4/c1-11-8-18(21)23-17-9-14(6-7-15(11)17)22-10-16(20)12-2-4-13(19)5-3-12/h2-9H,10H2,1H3.
What are the key properties of 7-[2-(4-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one?
7-[2-(4-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one has a molecular weight of 312.30 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one is sourced from PubChem (CID 788625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).