carbamoyl 2-(4-fluorophenyl)-6-(5-methyl-2-oxo-1,3-oxazolidin-5-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate

C23H21FN2O7 — CID 91420471

IUPACcarbamoyl 2-(4-fluorophenyl)-6-(5-methyl-2-oxo-1,3-oxazolidin-5-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
SMILESCC(C)Oc1cc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2cc1C1(C)CNC(=O)O1
InChIInChI=1S/C23H21FN2O7/c1-11(2)30-17-8-14-16(9-15(17)23(3)10-26-22(29)33-23)31-19(12-4-6-13(24)7-5-12)18(14)20(27)32-21(25)28/h4-9,11H,10H2,1-3H3,(H2,25,28)(H,26,29)
InChIKeyBDEQTKWPKADXDS-UHFFFAOYSA-N
MW456.43 g/mol
LogP4.22
Rot. Bonds5

About carbamoyl 2-(4-fluorophenyl)-6-(5-methyl-2-oxo-1,3-oxazolidin-5-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate

carbamoyl 2-(4-fluorophenyl)-6-(5-methyl-2-oxo-1,3-oxazolidin-5-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate (PubChem CID 91420471) has the molecular formula C23H21FN2O7 and a molecular weight of 456.43 g/mol. Its IUPAC name is carbamoyl 2-(4-fluorophenyl)-6-(5-methyl-2-oxo-1,3-oxazolidin-5-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namecarbamoyl 2-(4-fluorophenyl)-6-(5-methyl-2-oxo-1,3-oxazolidin-5-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
PubChem CID91420471
Molecular FormulaC23H21FN2O7
Molecular Weight456.43 g/mol
Exact Mass456.13
IUPAC Namecarbamoyl 2-(4-fluorophenyl)-6-(5-methyl-2-oxo-1,3-oxazolidin-5-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
SMILESCC(C)Oc1cc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2cc1C1(C)CNC(=O)O1
InChIInChI=1S/C23H21FN2O7/c1-11(2)30-17-8-14-16(9-15(17)23(3)10-26-22(29)33-23)31-19(12-4-6-13(24)7-5-12)18(14)20(27)32-21(25)28/h4-9,11H,10H2,1-3H3,(H2,25,28)(H,26,29)
InChIKeyBDEQTKWPKADXDS-UHFFFAOYSA-N
XLogP4.22
TPSA130.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[ethyl(morpholin-4-yl)amino]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 91246791
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-(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-(5-methyl-2-oxo-1,3-oxazolidin-5-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
The IUPAC name of carbamoyl 2-(4-fluorophenyl)-6-(5-methyl-2-oxo-1,3-oxazolidin-5-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate (CID 91420471) is carbamoyl 2-(4-fluorophenyl)-6-(5-methyl-2-oxo-1,3-oxazolidin-5-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate.
What is the SMILES notation for carbamoyl 2-(4-fluorophenyl)-6-(5-methyl-2-oxo-1,3-oxazolidin-5-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
The canonical SMILES for carbamoyl 2-(4-fluorophenyl)-6-(5-methyl-2-oxo-1,3-oxazolidin-5-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate is CC(C)Oc1cc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2cc1C1(C)CNC(=O)O1.
What is the InChIKey of carbamoyl 2-(4-fluorophenyl)-6-(5-methyl-2-oxo-1,3-oxazolidin-5-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
The InChIKey is BDEQTKWPKADXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O7/c1-11(2)30-17-8-14-16(9-15(17)23(3)10-26-22(29)33-23)31-19(12-4-6-13(24)7-5-12)18(14)20(27)32-21(25)28/h4-9,11H,10H2,1-3H3,(H2,25,28)(H,26,29).
What are the key properties of carbamoyl 2-(4-fluorophenyl)-6-(5-methyl-2-oxo-1,3-oxazolidin-5-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
carbamoyl 2-(4-fluorophenyl)-6-(5-methyl-2-oxo-1,3-oxazolidin-5-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate has a molecular weight of 456.43 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-(4-fluorophenyl)-6-(5-methyl-2-oxo-1,3-oxazolidin-5-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 91420471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).