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

C19H17FN2O5 — CID 91616778

IUPACcarbamoyl 6-(dimethylamino)-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
SMILESCOc1cc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2cc1N(C)C
InChIInChI=1S/C19H17FN2O5/c1-22(2)13-9-14-12(8-15(13)25-3)16(18(23)27-19(21)24)17(26-14)10-4-6-11(20)7-5-10/h4-9H,1-3H3,(H2,21,24)
InChIKeyNLARMVNKVFRASN-UHFFFAOYSA-N
MW372.35 g/mol
LogP3.55
Rot. Bonds4

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

carbamoyl 6-(dimethylamino)-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate (PubChem CID 91616778) has the molecular formula C19H17FN2O5 and a molecular weight of 372.35 g/mol. Its IUPAC name is carbamoyl 6-(dimethylamino)-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namecarbamoyl 6-(dimethylamino)-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
PubChem CID91616778
Molecular FormulaC19H17FN2O5
Molecular Weight372.35 g/mol
Exact Mass372.11
IUPAC Namecarbamoyl 6-(dimethylamino)-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
SMILESCOc1cc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2cc1N(C)C
InChIInChI=1S/C19H17FN2O5/c1-22(2)13-9-14-12(8-15(13)25-3)16(18(23)27-19(21)24)17(26-14)10-4-6-11(20)7-5-10/h4-9H,1-3H3,(H2,21,24)
InChIKeyNLARMVNKVFRASN-UHFFFAOYSA-N
XLogP3.55
TPSA95.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

carbamoyl 6-chloro-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
CID 91485530
carbamoyl 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
CID 91354517
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 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 5-ethoxy-2-(4-fluorophenyl)-6-morpholin-4-yl-1-benzofuran-3-carboxylate
CID 91046505
carbamoyl 2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]-1-benzofuran-3-carboxylate
CID 91424251
carbamoyl 2-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90789103
2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-methoxy-1-benzofuran-3-carboxylic acid
CID 91485078
carbamoyl 2-(4-fluorophenyl)-6-(5-methyl-2-oxo-1,3-oxazolidin-5-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 91420471

Frequently Asked Questions

What is the IUPAC name of carbamoyl 6-(dimethylamino)-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate?
The IUPAC name of carbamoyl 6-(dimethylamino)-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate (CID 91616778) is carbamoyl 6-(dimethylamino)-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate.
What is the SMILES notation for carbamoyl 6-(dimethylamino)-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate?
The canonical SMILES for carbamoyl 6-(dimethylamino)-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate is COc1cc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2cc1N(C)C.
What is the InChIKey of carbamoyl 6-(dimethylamino)-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate?
The InChIKey is NLARMVNKVFRASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O5/c1-22(2)13-9-14-12(8-15(13)25-3)16(18(23)27-19(21)24)17(26-14)10-4-6-11(20)7-5-10/h4-9H,1-3H3,(H2,21,24).
What are the key properties of carbamoyl 6-(dimethylamino)-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate?
carbamoyl 6-(dimethylamino)-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate has a molecular weight of 372.35 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 6-(dimethylamino)-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 91616778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).