ethyl 7-[2-(4-fluoroanilino)-2-oxoethoxy]-4-oxochromene-2-carboxylate

C20H16FNO6 — CID 2813275

IUPACethyl 7-[2-(4-fluoroanilino)-2-oxoethoxy]-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2o1
InChIInChI=1S/C20H16FNO6/c1-2-26-20(25)18-10-16(23)15-8-7-14(9-17(15)28-18)27-11-19(24)22-13-5-3-12(21)4-6-13/h3-10H,2,11H2,1H3,(H,22,24)
InChIKeyTUBABVYRJGHQFI-UHFFFAOYSA-N
MW385.35 g/mol
LogP3.13
Rot. Bonds6

About ethyl 7-[2-(4-fluoroanilino)-2-oxoethoxy]-4-oxochromene-2-carboxylate

ethyl 7-[2-(4-fluoroanilino)-2-oxoethoxy]-4-oxochromene-2-carboxylate (PubChem CID 2813275) has the molecular formula C20H16FNO6 and a molecular weight of 385.35 g/mol. Its IUPAC name is ethyl 7-[2-(4-fluoroanilino)-2-oxoethoxy]-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[2-(4-fluoroanilino)-2-oxoethoxy]-4-oxochromene-2-carboxylate
PubChem CID2813275
Molecular FormulaC20H16FNO6
Molecular Weight385.35 g/mol
Exact Mass385.10
IUPAC Nameethyl 7-[2-(4-fluoroanilino)-2-oxoethoxy]-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2o1
InChIInChI=1S/C20H16FNO6/c1-2-26-20(25)18-10-16(23)15-8-7-14(9-17(15)28-18)27-11-19(24)22-13-5-3-12(21)4-6-13/h3-10H,2,11H2,1H3,(H,22,24)
InChIKeyTUBABVYRJGHQFI-UHFFFAOYSA-N
XLogP3.13
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-(4-fluoroanilino)-2-oxoethoxy]-4-oxochromene-2-carboxylate?
The IUPAC name of ethyl 7-[2-(4-fluoroanilino)-2-oxoethoxy]-4-oxochromene-2-carboxylate (CID 2813275) is ethyl 7-[2-(4-fluoroanilino)-2-oxoethoxy]-4-oxochromene-2-carboxylate.
What is the SMILES notation for ethyl 7-[2-(4-fluoroanilino)-2-oxoethoxy]-4-oxochromene-2-carboxylate?
The canonical SMILES for ethyl 7-[2-(4-fluoroanilino)-2-oxoethoxy]-4-oxochromene-2-carboxylate is CCOC(=O)c1cc(=O)c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2o1.
What is the InChIKey of ethyl 7-[2-(4-fluoroanilino)-2-oxoethoxy]-4-oxochromene-2-carboxylate?
The InChIKey is TUBABVYRJGHQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO6/c1-2-26-20(25)18-10-16(23)15-8-7-14(9-17(15)28-18)27-11-19(24)22-13-5-3-12(21)4-6-13/h3-10H,2,11H2,1H3,(H,22,24).
What are the key properties of ethyl 7-[2-(4-fluoroanilino)-2-oxoethoxy]-4-oxochromene-2-carboxylate?
ethyl 7-[2-(4-fluoroanilino)-2-oxoethoxy]-4-oxochromene-2-carboxylate has a molecular weight of 385.35 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-(4-fluoroanilino)-2-oxoethoxy]-4-oxochromene-2-carboxylate is sourced from PubChem (CID 2813275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).