carbamoyl 5-ethoxy-2-(4-fluorophenyl)-6-morpholin-4-yl-1-benzofuran-3-carboxylate

C22H21FN2O6 — CID 91046505

IUPACcarbamoyl 5-ethoxy-2-(4-fluorophenyl)-6-morpholin-4-yl-1-benzofuran-3-carboxylate
SMILESCCOc1cc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2cc1N1CCOCC1
InChIInChI=1S/C22H21FN2O6/c1-2-29-18-11-15-17(12-16(18)25-7-9-28-10-8-25)30-20(13-3-5-14(23)6-4-13)19(15)21(26)31-22(24)27/h3-6,11-12H,2,7-10H2,1H3,(H2,24,27)
InChIKeySGCZPJMVHJKUSB-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.71
Rot. Bonds5

About carbamoyl 5-ethoxy-2-(4-fluorophenyl)-6-morpholin-4-yl-1-benzofuran-3-carboxylate

carbamoyl 5-ethoxy-2-(4-fluorophenyl)-6-morpholin-4-yl-1-benzofuran-3-carboxylate (PubChem CID 91046505) has the molecular formula C22H21FN2O6 and a molecular weight of 428.42 g/mol. Its IUPAC name is carbamoyl 5-ethoxy-2-(4-fluorophenyl)-6-morpholin-4-yl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namecarbamoyl 5-ethoxy-2-(4-fluorophenyl)-6-morpholin-4-yl-1-benzofuran-3-carboxylate
PubChem CID91046505
Molecular FormulaC22H21FN2O6
Molecular Weight428.42 g/mol
Exact Mass428.14
IUPAC Namecarbamoyl 5-ethoxy-2-(4-fluorophenyl)-6-morpholin-4-yl-1-benzofuran-3-carboxylate
SMILESCCOc1cc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2cc1N1CCOCC1
InChIInChI=1S/C22H21FN2O6/c1-2-29-18-11-15-17(12-16(18)25-7-9-28-10-8-25)30-20(13-3-5-14(23)6-4-13)19(15)21(26)31-22(24)27/h3-6,11-12H,2,7-10H2,1H3,(H2,24,27)
InChIKeySGCZPJMVHJKUSB-UHFFFAOYSA-N
XLogP3.71
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-5-(2-hydroxypropoxy)-6-morpholin-4-yl-1-benzofuran-3-carboxylic acid
CID 142773423
carbamoyl 2-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90789103
2-(4-fluorophenyl)-5-(2-methoxyethoxy)-N-methyl-6-morpholin-4-yl-1-benzofuran-3-carboxamide
CID 10048210
carbamoyl 6-[ethyl(morpholin-4-yl)amino]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 91246791
2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxy]-N-methyl-6-morpholin-4-yl-1-benzofuran-3-carboxamide
CID 10074312
carbamoyl 6-chloro-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
CID 91485530
carbamoyl 2-(4-fluorophenyl)-6-(1-hydroxyethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90803350
carbamoyl 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
CID 91354517
6-(diethylamino)-5-ethoxy-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773431
2-(4-fluorophenyl)-5-methoxy-N-methyl-6-pyrrolidin-1-yl-1-benzofuran-3-carboxamide
CID 10474183
ethyl 6-carbamoyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 68683187
6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide
CID 118682835

Frequently Asked Questions

What is the IUPAC name of carbamoyl 5-ethoxy-2-(4-fluorophenyl)-6-morpholin-4-yl-1-benzofuran-3-carboxylate?
The IUPAC name of carbamoyl 5-ethoxy-2-(4-fluorophenyl)-6-morpholin-4-yl-1-benzofuran-3-carboxylate (CID 91046505) is carbamoyl 5-ethoxy-2-(4-fluorophenyl)-6-morpholin-4-yl-1-benzofuran-3-carboxylate.
What is the SMILES notation for carbamoyl 5-ethoxy-2-(4-fluorophenyl)-6-morpholin-4-yl-1-benzofuran-3-carboxylate?
The canonical SMILES for carbamoyl 5-ethoxy-2-(4-fluorophenyl)-6-morpholin-4-yl-1-benzofuran-3-carboxylate is CCOc1cc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2cc1N1CCOCC1.
What is the InChIKey of carbamoyl 5-ethoxy-2-(4-fluorophenyl)-6-morpholin-4-yl-1-benzofuran-3-carboxylate?
The InChIKey is SGCZPJMVHJKUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O6/c1-2-29-18-11-15-17(12-16(18)25-7-9-28-10-8-25)30-20(13-3-5-14(23)6-4-13)19(15)21(26)31-22(24)27/h3-6,11-12H,2,7-10H2,1H3,(H2,24,27).
What are the key properties of carbamoyl 5-ethoxy-2-(4-fluorophenyl)-6-morpholin-4-yl-1-benzofuran-3-carboxylate?
carbamoyl 5-ethoxy-2-(4-fluorophenyl)-6-morpholin-4-yl-1-benzofuran-3-carboxylate has a molecular weight of 428.42 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 5-ethoxy-2-(4-fluorophenyl)-6-morpholin-4-yl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 91046505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).