[2-(2,5-difluorophenyl)-2-oxoethyl] 2H-chromene-3-carboxylate

C18H12F2O4 — CID 8743568

IUPAC[2-(2,5-difluorophenyl)-2-oxoethyl] 2H-chromene-3-carboxylate
SMILESO=C(OCC(=O)c1cc(F)ccc1F)C1=Cc2ccccc2OC1
InChIInChI=1S/C18H12F2O4/c19-13-5-6-15(20)14(8-13)16(21)10-24-18(22)12-7-11-3-1-2-4-17(11)23-9-12/h1-8H,9-10H2
InChIKeyPVDJPTZXNKWVBT-UHFFFAOYSA-N
MW330.29 g/mol
LogP3.17
Rot. Bonds4

About [2-(2,5-difluorophenyl)-2-oxoethyl] 2H-chromene-3-carboxylate

[2-(2,5-difluorophenyl)-2-oxoethyl] 2H-chromene-3-carboxylate (PubChem CID 8743568) has the molecular formula C18H12F2O4 and a molecular weight of 330.29 g/mol. Its IUPAC name is [2-(2,5-difluorophenyl)-2-oxoethyl] 2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-difluorophenyl)-2-oxoethyl] 2H-chromene-3-carboxylate
PubChem CID8743568
Molecular FormulaC18H12F2O4
Molecular Weight330.29 g/mol
Exact Mass330.07
IUPAC Name[2-(2,5-difluorophenyl)-2-oxoethyl] 2H-chromene-3-carboxylate
SMILESO=C(OCC(=O)c1cc(F)ccc1F)C1=Cc2ccccc2OC1
InChIInChI=1S/C18H12F2O4/c19-13-5-6-15(20)14(8-13)16(21)10-24-18(22)12-7-11-3-1-2-4-17(11)23-9-12/h1-8H,9-10H2
InChIKeyPVDJPTZXNKWVBT-UHFFFAOYSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-fluorophenyl)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8825747
[2-(3,4-difluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741788
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8746108
[2-(2-fluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8742118
[2-(methylamino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8742887
[2-(3,5-dichloroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741886
[2-oxo-2-(pentan-3-ylamino)ethyl] 2H-chromene-3-carboxylate
CID 8742976
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8747947
[2-(benzylamino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 24981343
[2-(methylcarbamoylamino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8743856
[2-(4-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741779
ethyl 2H-chromene-3-carboxylate;ethyl 7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 157397236

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 2H-chromene-3-carboxylate?
The IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 2H-chromene-3-carboxylate (CID 8743568) is [2-(2,5-difluorophenyl)-2-oxoethyl] 2H-chromene-3-carboxylate.
What is the SMILES notation for [2-(2,5-difluorophenyl)-2-oxoethyl] 2H-chromene-3-carboxylate?
The canonical SMILES for [2-(2,5-difluorophenyl)-2-oxoethyl] 2H-chromene-3-carboxylate is O=C(OCC(=O)c1cc(F)ccc1F)C1=Cc2ccccc2OC1.
What is the InChIKey of [2-(2,5-difluorophenyl)-2-oxoethyl] 2H-chromene-3-carboxylate?
The InChIKey is PVDJPTZXNKWVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2O4/c19-13-5-6-15(20)14(8-13)16(21)10-24-18(22)12-7-11-3-1-2-4-17(11)23-9-12/h1-8H,9-10H2.
What are the key properties of [2-(2,5-difluorophenyl)-2-oxoethyl] 2H-chromene-3-carboxylate?
[2-(2,5-difluorophenyl)-2-oxoethyl] 2H-chromene-3-carboxylate has a molecular weight of 330.29 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluorophenyl)-2-oxoethyl] 2H-chromene-3-carboxylate is sourced from PubChem (CID 8743568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).