[2-(3,4-difluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate

C18H13F2NO4 — CID 8741788

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
SMILESO=C(COC(=O)C1=Cc2ccccc2OC1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H13F2NO4/c19-14-6-5-13(8-15(14)20)21-17(22)10-25-18(23)12-7-11-3-1-2-4-16(11)24-9-12/h1-8H,9-10H2,(H,21,22)
InChIKeyGMXOTWRZKUFDHS-UHFFFAOYSA-N
MW345.30 g/mol
LogP2.92
Rot. Bonds4

About [2-(3,4-difluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate

[2-(3,4-difluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate (PubChem CID 8741788) has the molecular formula C18H13F2NO4 and a molecular weight of 345.30 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
PubChem CID8741788
Molecular FormulaC18H13F2NO4
Molecular Weight345.30 g/mol
Exact Mass345.08
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
SMILESO=C(COC(=O)C1=Cc2ccccc2OC1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H13F2NO4/c19-14-6-5-13(8-15(14)20)21-17(22)10-25-18(23)12-7-11-3-1-2-4-16(11)24-9-12/h1-8H,9-10H2,(H,21,22)
InChIKeyGMXOTWRZKUFDHS-UHFFFAOYSA-N
XLogP2.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,5-dichloroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741886
[2-(4-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741779
[2-(2-fluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8742118
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741795
N-(3,4-difluorophenyl)-2H-chromene-3-carboxamide
CID 26736929
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 35386075
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8744397
[2-(methylamino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8742887
[2-(2,5-difluorophenyl)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8743568
[2-oxo-2-(pentan-3-ylamino)ethyl] 2H-chromene-3-carboxylate
CID 8742976
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8742242
[2-(benzylamino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 24981343

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate (CID 8741788) is [2-(3,4-difluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate is O=C(COC(=O)C1=Cc2ccccc2OC1)Nc1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate?
The InChIKey is GMXOTWRZKUFDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO4/c19-14-6-5-13(8-15(14)20)21-17(22)10-25-18(23)12-7-11-3-1-2-4-16(11)24-9-12/h1-8H,9-10H2,(H,21,22).
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate?
[2-(3,4-difluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate has a molecular weight of 345.30 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate is sourced from PubChem (CID 8741788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).