propan-2-yl 4-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]-1-benzofuran-2-carboxylate

C25H19F2NO4 — CID 126609853

IUPACpropan-2-yl 4-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]-1-benzofuran-2-carboxylate
SMILESCC(C)OC(=O)c1cc2c(NC(=O)c3cc(-c4cccc(F)c4)ccc3F)cccc2o1
InChIInChI=1S/C25H19F2NO4/c1-14(2)31-25(30)23-13-19-21(7-4-8-22(19)32-23)28-24(29)18-12-16(9-10-20(18)27)15-5-3-6-17(26)11-15/h3-14H,1-2H3,(H,28,29)
InChIKeyDGDWRRQNKPOFMQ-UHFFFAOYSA-N
MW435.43 g/mol
LogP6.20
Rot. Bonds5

About propan-2-yl 4-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]-1-benzofuran-2-carboxylate

propan-2-yl 4-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]-1-benzofuran-2-carboxylate (PubChem CID 126609853) has the molecular formula C25H19F2NO4 and a molecular weight of 435.43 g/mol. Its IUPAC name is propan-2-yl 4-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]-1-benzofuran-2-carboxylate
PubChem CID126609853
Molecular FormulaC25H19F2NO4
Molecular Weight435.43 g/mol
Exact Mass435.13
IUPAC Namepropan-2-yl 4-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]-1-benzofuran-2-carboxylate
SMILESCC(C)OC(=O)c1cc2c(NC(=O)c3cc(-c4cccc(F)c4)ccc3F)cccc2o1
InChIInChI=1S/C25H19F2NO4/c1-14(2)31-25(30)23-13-19-21(7-4-8-22(19)32-23)28-24(29)18-12-16(9-10-20(18)27)15-5-3-6-17(26)11-15/h3-14H,1-2H3,(H,28,29)
InChIKeyDGDWRRQNKPOFMQ-UHFFFAOYSA-N
XLogP6.20
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.43
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]phenyl]methyl 2-methylpropanoate
CID 126609860
2-[2-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]phenyl]ethyl 2-methylpropanoate
CID 126609867
propan-2-yl 4-chloro-1-benzofuran-2-carboxylate
CID 135395825
2-fluoro-5-(3-fluorophenyl)benzamide
CID 46312277
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 46788308
2-fluoro-N-(5-methyl-1,2-oxazol-3-yl)-5-phenylbenzamide
CID 110429071
methyl 2-fluoro-4-(3-fluorophenyl)benzoate
CID 75488480
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 16503015
N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-2,5-difluorobenzamide
CID 56569806
2-fluoro-N-(3-fluorophenyl)-5-(hydroxyamino)benzamide
CID 163637360
4-bromo-N-(3-fluorophenyl)-1-benzofuran-2-carboxamide
CID 84577804
propan-2-yl 4-[(3-fluorobenzoyl)amino]benzoate
CID 2664505

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]-1-benzofuran-2-carboxylate?
The IUPAC name of propan-2-yl 4-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]-1-benzofuran-2-carboxylate (CID 126609853) is propan-2-yl 4-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]-1-benzofuran-2-carboxylate?
The canonical SMILES for propan-2-yl 4-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]-1-benzofuran-2-carboxylate is CC(C)OC(=O)c1cc2c(NC(=O)c3cc(-c4cccc(F)c4)ccc3F)cccc2o1.
What is the InChIKey of propan-2-yl 4-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]-1-benzofuran-2-carboxylate?
The InChIKey is DGDWRRQNKPOFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2NO4/c1-14(2)31-25(30)23-13-19-21(7-4-8-22(19)32-23)28-24(29)18-12-16(9-10-20(18)27)15-5-3-6-17(26)11-15/h3-14H,1-2H3,(H,28,29).
What are the key properties of propan-2-yl 4-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]-1-benzofuran-2-carboxylate?
propan-2-yl 4-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]-1-benzofuran-2-carboxylate has a molecular weight of 435.43 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 126609853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).