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

C21H20FNO6 — CID 90803350

IUPACcarbamoyl 2-(4-fluorophenyl)-6-(1-hydroxyethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
SMILESCC(C)Oc1cc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2cc1C(C)O
InChIInChI=1S/C21H20FNO6/c1-10(2)27-16-9-15-17(8-14(16)11(3)24)28-19(12-4-6-13(22)7-5-12)18(15)20(25)29-21(23)26/h4-11,24H,1-3H3,(H2,23,26)
InChIKeyLQAMPJHPPBOYII-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.31
Rot. Bonds5

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

carbamoyl 2-(4-fluorophenyl)-6-(1-hydroxyethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate (PubChem CID 90803350) has the molecular formula C21H20FNO6 and a molecular weight of 401.39 g/mol. Its IUPAC name is carbamoyl 2-(4-fluorophenyl)-6-(1-hydroxyethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namecarbamoyl 2-(4-fluorophenyl)-6-(1-hydroxyethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
PubChem CID90803350
Molecular FormulaC21H20FNO6
Molecular Weight401.39 g/mol
Exact Mass401.13
IUPAC Namecarbamoyl 2-(4-fluorophenyl)-6-(1-hydroxyethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
SMILESCC(C)Oc1cc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2cc1C(C)O
InChIInChI=1S/C21H20FNO6/c1-10(2)27-16-9-15-17(8-14(16)11(3)24)28-19(12-4-6-13(22)7-5-12)18(15)20(25)29-21(23)26/h4-11,24H,1-3H3,(H2,23,26)
InChIKeyLQAMPJHPPBOYII-UHFFFAOYSA-N
XLogP4.31
TPSA111.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

carbamoyl 2-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90789103
carbamoyl 2-(4-fluorophenyl)-6-(5-methyl-2-oxo-1,3-oxazolidin-5-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 91420471
carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90686380
carbamoyl 6-chloro-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
CID 91485530
ethyl 6-carbamoyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 68683187
carbamoyl 6-[ethyl(morpholin-4-yl)amino]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 91246791
carbamoyl 6-(dimethylamino)-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
CID 91616778
6-(carbamoylamino)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773577
6-acetyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 149158318
carbamoyl 2-(4-fluorophenyl)-5-methoxy-6-[5-(propan-2-yloxymethyl)-1,2-oxazol-3-yl]-1-benzofuran-3-carboxylate
CID 90746224
carbamoyl 5-ethoxy-2-(4-fluorophenyl)-6-morpholin-4-yl-1-benzofuran-3-carboxylate
CID 91046505
methyl 2-(4-fluorophenyl)-6-(methanesulfonamido)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 67210939

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-(4-fluorophenyl)-6-(1-hydroxyethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
The IUPAC name of carbamoyl 2-(4-fluorophenyl)-6-(1-hydroxyethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate (CID 90803350) is carbamoyl 2-(4-fluorophenyl)-6-(1-hydroxyethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate.
What is the SMILES notation for carbamoyl 2-(4-fluorophenyl)-6-(1-hydroxyethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
The canonical SMILES for carbamoyl 2-(4-fluorophenyl)-6-(1-hydroxyethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate is CC(C)Oc1cc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2cc1C(C)O.
What is the InChIKey of carbamoyl 2-(4-fluorophenyl)-6-(1-hydroxyethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
The InChIKey is LQAMPJHPPBOYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO6/c1-10(2)27-16-9-15-17(8-14(16)11(3)24)28-19(12-4-6-13(22)7-5-12)18(15)20(25)29-21(23)26/h4-11,24H,1-3H3,(H2,23,26).
What are the key properties of carbamoyl 2-(4-fluorophenyl)-6-(1-hydroxyethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
carbamoyl 2-(4-fluorophenyl)-6-(1-hydroxyethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate has a molecular weight of 401.39 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-(4-fluorophenyl)-6-(1-hydroxyethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 90803350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).