7-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-4-methylchromen-2-one

C18H14F2O4 — CID 109413301

IUPAC7-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(O)c3ccc(F)c(F)c3)ccc12
InChIInChI=1S/C18H14F2O4/c1-10-6-18(22)24-17-8-12(3-4-13(10)17)23-9-16(21)11-2-5-14(19)15(20)7-11/h2-8,16,21H,9H2,1H3
InChIKeyQBCJGNPQYKOEPA-UHFFFAOYSA-N
MW332.30 g/mol
LogP3.49
Rot. Bonds4

About 7-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-4-methylchromen-2-one

7-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-4-methylchromen-2-one (PubChem CID 109413301) has the molecular formula C18H14F2O4 and a molecular weight of 332.30 g/mol. Its IUPAC name is 7-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-4-methylchromen-2-one
PubChem CID109413301
Molecular FormulaC18H14F2O4
Molecular Weight332.30 g/mol
Exact Mass332.09
IUPAC Name7-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(O)c3ccc(F)c(F)c3)ccc12
InChIInChI=1S/C18H14F2O4/c1-10-6-18(22)24-17-8-12(3-4-13(10)17)23-9-16(21)11-2-5-14(19)15(20)7-11/h2-8,16,21H,9H2,1H3
InChIKeyQBCJGNPQYKOEPA-UHFFFAOYSA-N
XLogP3.49
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy]-4-methylchromen-2-one
CID 6991902
7-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy)-4-methylchromen-2-one
CID 4134889
7-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
CID 7967871
4-methyl-7-[(4-propan-2-ylphenyl)methoxy]chromen-2-one
CID 14798404
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
7-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]-4-methylchromen-2-one
CID 4624615
7-(5,6-dihydroxyhexoxy)-4-methylchromen-2-one
CID 89150777
7-[2-(4-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 788625
7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-4-methylchromen-2-one
CID 4107191
7-[(2S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
CID 7223064
7-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-4-methylchromen-2-one
CID 109413306
4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-4-methylchromen-2-one (CID 109413301) is 7-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCC(O)c3ccc(F)c(F)c3)ccc12.
What is the InChIKey of 7-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-4-methylchromen-2-one?
The InChIKey is QBCJGNPQYKOEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2O4/c1-10-6-18(22)24-17-8-12(3-4-13(10)17)23-9-16(21)11-2-5-14(19)15(20)7-11/h2-8,16,21H,9H2,1H3.
What are the key properties of 7-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-4-methylchromen-2-one?
7-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-4-methylchromen-2-one has a molecular weight of 332.30 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-4-methylchromen-2-one is sourced from PubChem (CID 109413301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).