ethyl 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate

C25H19F2NO4 — CID 59275762

IUPACethyl 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3c2)c1F
InChIInChI=1S/C25H19F2NO4/c1-3-31-25(30)18-6-4-5-17(22(18)27)15-9-12-20-19(13-15)21(24(29)28-2)23(32-20)14-7-10-16(26)11-8-14/h4-13H,3H2,1-2H3,(H,28,29)
InChIKeyWVUMOTGVKMFQFK-UHFFFAOYSA-N
MW435.43 g/mol
LogP5.58
Rot. Bonds5

About ethyl 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate

ethyl 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate (PubChem CID 59275762) has the molecular formula C25H19F2NO4 and a molecular weight of 435.43 g/mol. Its IUPAC name is ethyl 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
PubChem CID59275762
Molecular FormulaC25H19F2NO4
Molecular Weight435.43 g/mol
Exact Mass435.13
IUPAC Nameethyl 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3c2)c1F
InChIInChI=1S/C25H19F2NO4/c1-3-31-25(30)18-6-4-5-17(22(18)27)15-9-12-20-19(13-15)21(24(29)28-2)23(32-20)14-7-10-16(26)11-8-14/h4-13H,3H2,1-2H3,(H,28,29)
InChIKeyWVUMOTGVKMFQFK-UHFFFAOYSA-N
XLogP5.58
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 ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoate
CID 59275495
5-(3-carbamoylphenyl)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275770
2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoic acid
CID 59275131
ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 143956901
6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide
CID 118682835
2-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 59275666
2-(4-fluorophenyl)-N-methyl-5-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275235
5-acetyl-2-(4-fluorophenyl)-N,6-dimethyl-1-benzofuran-3-carboxamide
CID 70800629
5-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-iodobenzoic acid
CID 145374262
3-amino-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 143956974
5-[4-[3-(cyanomethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275576
5-[4-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275720

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate?
The IUPAC name of ethyl 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate (CID 59275762) is ethyl 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate.
What is the SMILES notation for ethyl 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate?
The canonical SMILES for ethyl 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate is CCOC(=O)c1cccc(-c2ccc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3c2)c1F.
What is the InChIKey of ethyl 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate?
The InChIKey is WVUMOTGVKMFQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2NO4/c1-3-31-25(30)18-6-4-5-17(22(18)27)15-9-12-20-19(13-15)21(24(29)28-2)23(32-20)14-7-10-16(26)11-8-14/h4-13H,3H2,1-2H3,(H,28,29).
What are the key properties of ethyl 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate?
ethyl 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate has a molecular weight of 435.43 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate is sourced from PubChem (CID 59275762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).