[2-(2-fluorophenyl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate

C19H13FO5 — CID 8729035

IUPAC[2-(2-fluorophenyl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
SMILESCc1ccc2oc(C(=O)OCC(=O)c3ccccc3F)cc(=O)c2c1
InChIInChI=1S/C19H13FO5/c1-11-6-7-17-13(8-11)15(21)9-18(25-17)19(23)24-10-16(22)12-4-2-3-5-14(12)20/h2-9H,10H2,1H3
InChIKeyHOTCTXFENKHZNG-UHFFFAOYSA-N
MW340.31 g/mol
LogP3.28
Rot. Bonds4

About [2-(2-fluorophenyl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate

[2-(2-fluorophenyl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate (PubChem CID 8729035) has the molecular formula C19H13FO5 and a molecular weight of 340.31 g/mol. Its IUPAC name is [2-(2-fluorophenyl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-fluorophenyl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
PubChem CID8729035
Molecular FormulaC19H13FO5
Molecular Weight340.31 g/mol
Exact Mass340.07
IUPAC Name[2-(2-fluorophenyl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
SMILESCc1ccc2oc(C(=O)OCC(=O)c3ccccc3F)cc(=O)c2c1
InChIInChI=1S/C19H13FO5/c1-11-6-7-17-13(8-11)15(21)9-18(25-17)19(23)24-10-16(22)12-4-2-3-5-14(12)20/h2-9H,10H2,1H3
InChIKeyHOTCTXFENKHZNG-UHFFFAOYSA-N
XLogP3.28
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,6-difluoroanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8728811
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8730398
[2-oxo-2-(4-propylphenyl)ethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729253
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729103
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxochromene-2-carboxylate
CID 2699773
methyl 6-methyl-4-oxochromene-2-carboxylate
CID 7021690
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8728915
[2-(ethylcarbamoylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729510
2-(1,3-dioxoisoindol-2-yl)ethyl 6-methyl-4-oxochromene-2-carboxylate
CID 27706048
[2-(butylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729302
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8728854
[2-(2-ethoxyanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8728814

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluorophenyl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate?
The IUPAC name of [2-(2-fluorophenyl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate (CID 8729035) is [2-(2-fluorophenyl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate.
What is the SMILES notation for [2-(2-fluorophenyl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate?
The canonical SMILES for [2-(2-fluorophenyl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate is Cc1ccc2oc(C(=O)OCC(=O)c3ccccc3F)cc(=O)c2c1.
What is the InChIKey of [2-(2-fluorophenyl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate?
The InChIKey is HOTCTXFENKHZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FO5/c1-11-6-7-17-13(8-11)15(21)9-18(25-17)19(23)24-10-16(22)12-4-2-3-5-14(12)20/h2-9H,10H2,1H3.
What are the key properties of [2-(2-fluorophenyl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate?
[2-(2-fluorophenyl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate has a molecular weight of 340.31 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluorophenyl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate is sourced from PubChem (CID 8729035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).