ethyl 6-carbamoyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate

C21H20FNO5 — CID 68683187

IUPACethyl 6-carbamoyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(C(N)=O)c(OC(C)C)cc12
InChIInChI=1S/C21H20FNO5/c1-4-26-21(25)18-14-9-17(27-11(2)3)15(20(23)24)10-16(14)28-19(18)12-5-7-13(22)8-6-12/h5-11H,4H2,1-3H3,(H2,23,24)
InChIKeySOIWAYQFRVXONC-UHFFFAOYSA-N
MW385.39 g/mol
LogP4.30
Rot. Bonds6

About ethyl 6-carbamoyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate

ethyl 6-carbamoyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate (PubChem CID 68683187) has the molecular formula C21H20FNO5 and a molecular weight of 385.39 g/mol. Its IUPAC name is ethyl 6-carbamoyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-carbamoyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
PubChem CID68683187
Molecular FormulaC21H20FNO5
Molecular Weight385.39 g/mol
Exact Mass385.13
IUPAC Nameethyl 6-carbamoyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(C(N)=O)c(OC(C)C)cc12
InChIInChI=1S/C21H20FNO5/c1-4-26-21(25)18-14-9-17(27-11(2)3)15(20(23)24)10-16(14)28-19(18)12-5-7-13(22)8-6-12/h5-11H,4H2,1-3H3,(H2,23,24)
InChIKeySOIWAYQFRVXONC-UHFFFAOYSA-N
XLogP4.30
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-acetyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 149158318
carbamoyl 2-(4-fluorophenyl)-6-(1-hydroxyethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90803350
6-(carbamoylamino)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773577
carbamoyl 2-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90789103
methyl 2-(4-fluorophenyl)-6-(methanesulfonamido)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 67210939
ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 130468942
6-[(dimethylamino)methyl]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773399
carbamoyl 6-[ethyl(morpholin-4-yl)amino]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 91246791
carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90686380
carbamoyl 2-(4-fluorophenyl)-6-(5-methyl-2-oxo-1,3-oxazolidin-5-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 91420471
ethyl 2-[4-(4-fluorophenoxy)phenyl]-6-nitro-5-(trifluoromethylsulfonyloxy)-1-benzofuran-3-carboxylate
CID 87368018
2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142778342

Frequently Asked Questions

What is the IUPAC name of ethyl 6-carbamoyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 6-carbamoyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate (CID 68683187) is ethyl 6-carbamoyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 6-carbamoyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 6-carbamoyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(C(N)=O)c(OC(C)C)cc12.
What is the InChIKey of ethyl 6-carbamoyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
The InChIKey is SOIWAYQFRVXONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO5/c1-4-26-21(25)18-14-9-17(27-11(2)3)15(20(23)24)10-16(14)28-19(18)12-5-7-13(22)8-6-12/h5-11H,4H2,1-3H3,(H2,23,24).
What are the key properties of ethyl 6-carbamoyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
ethyl 6-carbamoyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate has a molecular weight of 385.39 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-carbamoyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 68683187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).