carbamoyl 6-chloro-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate

C17H11ClFNO5 — CID 91485530

IUPACcarbamoyl 6-chloro-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
SMILESCOc1cc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2cc1Cl
InChIInChI=1S/C17H11ClFNO5/c1-23-13-6-10-12(7-11(13)18)24-15(8-2-4-9(19)5-3-8)14(10)16(21)25-17(20)22/h2-7H,1H3,(H2,20,22)
InChIKeyRGTXFPDYGHNPRY-UHFFFAOYSA-N
MW363.73 g/mol
LogP4.14
Rot. Bonds3

About carbamoyl 6-chloro-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate

carbamoyl 6-chloro-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate (PubChem CID 91485530) has the molecular formula C17H11ClFNO5 and a molecular weight of 363.73 g/mol. Its IUPAC name is carbamoyl 6-chloro-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namecarbamoyl 6-chloro-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
PubChem CID91485530
Molecular FormulaC17H11ClFNO5
Molecular Weight363.73 g/mol
Exact Mass363.03
IUPAC Namecarbamoyl 6-chloro-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
SMILESCOc1cc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2cc1Cl
InChIInChI=1S/C17H11ClFNO5/c1-23-13-6-10-12(7-11(13)18)24-15(8-2-4-9(19)5-3-8)14(10)16(21)25-17(20)22/h2-7H,1H3,(H2,20,22)
InChIKeyRGTXFPDYGHNPRY-UHFFFAOYSA-N
XLogP4.14
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.73
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

carbamoyl 6-(dimethylamino)-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
CID 91616778
carbamoyl 2-(4-fluorophenyl)-6-(1-hydroxyethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90803350
carbamoyl 2-(4-fluorophenyl)-6-[4-(2-hydroxyethyl)-1,2-oxazol-3-yl]-5-methoxy-1-benzofuran-3-carboxylate
CID 91201724
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
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 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
CID 91354517
carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90686380
methyl 2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
CID 68679956
carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
CID 91295499
methyl 2-(4-fluorophenyl)-5-methoxy-6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-3-carboxylate
CID 68684289

Frequently Asked Questions

What is the IUPAC name of carbamoyl 6-chloro-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate?
The IUPAC name of carbamoyl 6-chloro-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate (CID 91485530) is carbamoyl 6-chloro-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate.
What is the SMILES notation for carbamoyl 6-chloro-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate?
The canonical SMILES for carbamoyl 6-chloro-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate is COc1cc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2cc1Cl.
What is the InChIKey of carbamoyl 6-chloro-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate?
The InChIKey is RGTXFPDYGHNPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFNO5/c1-23-13-6-10-12(7-11(13)18)24-15(8-2-4-9(19)5-3-8)14(10)16(21)25-17(20)22/h2-7H,1H3,(H2,20,22).
What are the key properties of carbamoyl 6-chloro-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate?
carbamoyl 6-chloro-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate has a molecular weight of 363.73 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 6-chloro-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 91485530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).