tert-butyl 3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid

C58H52F2N2O12 — CID 158378078

IUPACtert-butyl 3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CCC(=O)OC)c(-c3cccc(C(=O)O)c3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CCC(=O)OC)c(-c3cccc(C(=O)OC(C)(C)C)c3)cc12
InChIInChI=1S/C31H30FNO6.C27H22FNO6/c1-31(2,3)39-30(36)21-8-6-7-19(15-21)23-17-24-25(16-20(23)11-14-26(34)37-5)38-28(27(24)29(35)33-4)18-9-12-22(32)13-10-18;1-29-26(31)24-21-14-20(16-4-3-5-18(12-16)27(32)33)17(8-11-23(30)34-2)13-22(21)35-25(24)15-6-9-19(28)10-7-15/h6-10,12-13,15-17H,11,14H2,1-5H3,(H,33,35);3-7,9-10,12-14H,8,11H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyGVLHCRDGQSDLMI-UHFFFAOYSA-N
MW1007.05 g/mol
LogP11.40
Rot. Bonds14

About tert-butyl 3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid

tert-butyl 3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid (PubChem CID 158378078) has the molecular formula C58H52F2N2O12 and a molecular weight of 1007.05 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
PubChem CID158378078
Molecular FormulaC58H52F2N2O12
Molecular Weight1007.05 g/mol
Exact Mass1006.35
IUPAC Nametert-butyl 3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CCC(=O)OC)c(-c3cccc(C(=O)O)c3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CCC(=O)OC)c(-c3cccc(C(=O)OC(C)(C)C)c3)cc12
InChIInChI=1S/C31H30FNO6.C27H22FNO6/c1-31(2,3)39-30(36)21-8-6-7-19(15-21)23-17-24-25(16-20(23)11-14-26(34)37-5)38-28(27(24)29(35)33-4)18-9-12-22(32)13-10-18;1-29-26(31)24-21-14-20(16-4-3-5-18(12-16)27(32)33)17(8-11-23(30)34-2)13-22(21)35-25(24)15-6-9-19(28)10-7-15/h6-10,12-13,15-17H,11,14H2,1-5H3,(H,33,35);3-7,9-10,12-14H,8,11H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyGVLHCRDGQSDLMI-UHFFFAOYSA-N
XLogP11.40
TPSA200.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.05
LogP ≤ 511.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-6-yl]acetate
CID 129091057
tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoate
CID 118384359
ethane;3-[6-ethyl-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoic acid
CID 144727167
tert-butyl 3-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
CID 160925804
methyl 3-[2-(4-fluorophenyl)-6-(3-fluoropropylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
CID 122503575
ethane;2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)ethyl]-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide;formaldehyde
CID 144727245
3-[5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]propyl benzoate
CID 144727275
2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide;methanol
CID 144727279
3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 134215690
2-(4-fluorophenyl)-5-(3-formyl-4-propylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide
CID 118684726
[5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-hydroxyazanium
CID 145142073
5-[3-[[3-(difluoromethoxy)-1-methylcyclobutyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)-1-benzofuran-3-carboxamide
CID 130468986

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid?
The IUPAC name of tert-butyl 3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid (CID 158378078) is tert-butyl 3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid.
What is the SMILES notation for tert-butyl 3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid?
The canonical SMILES for tert-butyl 3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CCC(=O)OC)c(-c3cccc(C(=O)O)c3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CCC(=O)OC)c(-c3cccc(C(=O)OC(C)(C)C)c3)cc12.
What is the InChIKey of tert-butyl 3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid?
The InChIKey is GVLHCRDGQSDLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FNO6.C27H22FNO6/c1-31(2,3)39-30(36)21-8-6-7-19(15-21)23-17-24-25(16-20(23)11-14-26(34)37-5)38-28(27(24)29(35)33-4)18-9-12-22(32)13-10-18;1-29-26(31)24-21-14-20(16-4-3-5-18(12-16)27(32)33)17(8-11-23(30)34-2)13-22(21)35-25(24)15-6-9-19(28)10-7-15/h6-10,12-13,15-17H,11,14H2,1-5H3,(H,33,35);3-7,9-10,12-14H,8,11H2,1-2H3,(H,29,31)(H,32,33).
What are the key properties of tert-butyl 3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid?
tert-butyl 3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid has a molecular weight of 1007.05 g/mol, XLogP of 11.40, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid is sourced from PubChem (CID 158378078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).