carbamoyl 2-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate

C24H25FN2O6 — CID 90789103

IUPACcarbamoyl 2-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
SMILESCC(C)Oc1cc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2cc1CN1CCOCC1
InChIInChI=1S/C24H25FN2O6/c1-14(2)31-19-12-18-20(11-16(19)13-27-7-9-30-10-8-27)32-22(15-3-5-17(25)6-4-15)21(18)23(28)33-24(26)29/h3-6,11-12,14H,7-10,13H2,1-2H3,(H2,26,29)
InChIKeyQQLLLQKZEAGQPZ-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.09
Rot. Bonds6

About carbamoyl 2-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate

carbamoyl 2-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate (PubChem CID 90789103) has the molecular formula C24H25FN2O6 and a molecular weight of 456.47 g/mol. Its IUPAC name is carbamoyl 2-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namecarbamoyl 2-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
PubChem CID90789103
Molecular FormulaC24H25FN2O6
Molecular Weight456.47 g/mol
Exact Mass456.17
IUPAC Namecarbamoyl 2-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
SMILESCC(C)Oc1cc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2cc1CN1CCOCC1
InChIInChI=1S/C24H25FN2O6/c1-14(2)31-19-12-18-20(11-16(19)13-27-7-9-30-10-8-27)32-22(15-3-5-17(25)6-4-15)21(18)23(28)33-24(26)29/h3-6,11-12,14H,7-10,13H2,1-2H3,(H2,26,29)
InChIKeyQQLLLQKZEAGQPZ-UHFFFAOYSA-N
XLogP4.09
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.09
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

carbamoyl 6-[ethyl(morpholin-4-yl)amino]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 91246791
carbamoyl 2-(4-fluorophenyl)-6-(1-hydroxyethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90803350
carbamoyl 5-ethoxy-2-(4-fluorophenyl)-6-morpholin-4-yl-1-benzofuran-3-carboxylate
CID 91046505
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 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90686380
6-[(dimethylamino)methyl]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773399
ethyl 6-carbamoyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 68683187
carbamoyl 6-chloro-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
CID 91485530
6-(carbamoylamino)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773577
2-(4-fluorophenyl)-5-(2-hydroxypropoxy)-6-morpholin-4-yl-1-benzofuran-3-carboxylic acid
CID 142773423
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

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
The IUPAC name of carbamoyl 2-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate (CID 90789103) is carbamoyl 2-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate.
What is the SMILES notation for carbamoyl 2-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
The canonical SMILES for carbamoyl 2-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate is CC(C)Oc1cc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2cc1CN1CCOCC1.
What is the InChIKey of carbamoyl 2-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
The InChIKey is QQLLLQKZEAGQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O6/c1-14(2)31-19-12-18-20(11-16(19)13-27-7-9-30-10-8-27)32-22(15-3-5-17(25)6-4-15)21(18)23(28)33-24(26)29/h3-6,11-12,14H,7-10,13H2,1-2H3,(H2,26,29).
What are the key properties of carbamoyl 2-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
carbamoyl 2-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate has a molecular weight of 456.47 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 90789103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).