carbamoyl 2-(4-fluorophenyl)-6-[4-(2-hydroxyethyl)-1,2-oxazol-3-yl]-5-methoxy-1-benzofuran-3-carboxylate

C22H17FN2O7 — CID 91201724

IUPACcarbamoyl 2-(4-fluorophenyl)-6-[4-(2-hydroxyethyl)-1,2-oxazol-3-yl]-5-methoxy-1-benzofuran-3-carboxylate
SMILESCOc1cc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2cc1-c1nocc1CCO
InChIInChI=1S/C22H17FN2O7/c1-29-16-8-14-17(9-15(16)19-12(6-7-26)10-30-25-19)31-20(11-2-4-13(23)5-3-11)18(14)21(27)32-22(24)28/h2-5,8-10,26H,6-7H2,1H3,(H2,24,28)
InChIKeyLTIRGXGJHPOLPY-UHFFFAOYSA-N
MW440.38 g/mol
LogP3.67
Rot. Bonds6

About carbamoyl 2-(4-fluorophenyl)-6-[4-(2-hydroxyethyl)-1,2-oxazol-3-yl]-5-methoxy-1-benzofuran-3-carboxylate

carbamoyl 2-(4-fluorophenyl)-6-[4-(2-hydroxyethyl)-1,2-oxazol-3-yl]-5-methoxy-1-benzofuran-3-carboxylate (PubChem CID 91201724) has the molecular formula C22H17FN2O7 and a molecular weight of 440.38 g/mol. Its IUPAC name is carbamoyl 2-(4-fluorophenyl)-6-[4-(2-hydroxyethyl)-1,2-oxazol-3-yl]-5-methoxy-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namecarbamoyl 2-(4-fluorophenyl)-6-[4-(2-hydroxyethyl)-1,2-oxazol-3-yl]-5-methoxy-1-benzofuran-3-carboxylate
PubChem CID91201724
Molecular FormulaC22H17FN2O7
Molecular Weight440.38 g/mol
Exact Mass440.10
IUPAC Namecarbamoyl 2-(4-fluorophenyl)-6-[4-(2-hydroxyethyl)-1,2-oxazol-3-yl]-5-methoxy-1-benzofuran-3-carboxylate
SMILESCOc1cc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2cc1-c1nocc1CCO
InChIInChI=1S/C22H17FN2O7/c1-29-16-8-14-17(9-15(16)19-12(6-7-26)10-30-25-19)31-20(11-2-4-13(23)5-3-11)18(14)21(27)32-22(24)28/h2-5,8-10,26H,6-7H2,1H3,(H2,24,28)
InChIKeyLTIRGXGJHPOLPY-UHFFFAOYSA-N
XLogP3.67
TPSA138.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze carbamoyl 2-(4-fluorophenyl)-6-[4-(2-hydroxyethyl)-1,2-oxazol-3-yl]-5-methoxy-1-benzofuran-3-carboxylate with MolForge

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Related Compounds

carbamoyl 6-chloro-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
CID 91485530
carbamoyl 6-(dimethylamino)-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
CID 91616778
carbamoyl 2-(4-fluorophenyl)-5-methoxy-6-[5-(propan-2-yloxymethyl)-1,2-oxazol-3-yl]-1-benzofuran-3-carboxylate
CID 90746224
methyl 2-(4-fluorophenyl)-5-methoxy-6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-3-carboxylate
CID 68684289
carbamoyl 2-(4-fluorophenyl)-6-(1-hydroxyethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90803350
carbamoyl 2-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90789103
carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90686380
carbamoyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxylate
CID 90692676
carbamoyl 5-ethoxy-2-(4-fluorophenyl)-6-morpholin-4-yl-1-benzofuran-3-carboxylate
CID 91046505
carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
CID 91295499
2-(4-fluorophenyl)-5-methoxy-6-[3-(methoxymethyl)-5-methyl-1,2-oxazol-4-yl]-1-benzofuran-3-carboxylic acid
CID 142773413
carbamoyl 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
CID 91354517

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-(4-fluorophenyl)-6-[4-(2-hydroxyethyl)-1,2-oxazol-3-yl]-5-methoxy-1-benzofuran-3-carboxylate?
The IUPAC name of carbamoyl 2-(4-fluorophenyl)-6-[4-(2-hydroxyethyl)-1,2-oxazol-3-yl]-5-methoxy-1-benzofuran-3-carboxylate (CID 91201724) is carbamoyl 2-(4-fluorophenyl)-6-[4-(2-hydroxyethyl)-1,2-oxazol-3-yl]-5-methoxy-1-benzofuran-3-carboxylate.
What is the SMILES notation for carbamoyl 2-(4-fluorophenyl)-6-[4-(2-hydroxyethyl)-1,2-oxazol-3-yl]-5-methoxy-1-benzofuran-3-carboxylate?
The canonical SMILES for carbamoyl 2-(4-fluorophenyl)-6-[4-(2-hydroxyethyl)-1,2-oxazol-3-yl]-5-methoxy-1-benzofuran-3-carboxylate is COc1cc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2cc1-c1nocc1CCO.
What is the InChIKey of carbamoyl 2-(4-fluorophenyl)-6-[4-(2-hydroxyethyl)-1,2-oxazol-3-yl]-5-methoxy-1-benzofuran-3-carboxylate?
The InChIKey is LTIRGXGJHPOLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O7/c1-29-16-8-14-17(9-15(16)19-12(6-7-26)10-30-25-19)31-20(11-2-4-13(23)5-3-11)18(14)21(27)32-22(24)28/h2-5,8-10,26H,6-7H2,1H3,(H2,24,28).
What are the key properties of carbamoyl 2-(4-fluorophenyl)-6-[4-(2-hydroxyethyl)-1,2-oxazol-3-yl]-5-methoxy-1-benzofuran-3-carboxylate?
carbamoyl 2-(4-fluorophenyl)-6-[4-(2-hydroxyethyl)-1,2-oxazol-3-yl]-5-methoxy-1-benzofuran-3-carboxylate has a molecular weight of 440.38 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-(4-fluorophenyl)-6-[4-(2-hydroxyethyl)-1,2-oxazol-3-yl]-5-methoxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 91201724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).