methyl 2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoate

C31H23ClFNO4 — CID 59275495

IUPACmethyl 2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)OC)c(-c4ccccc4Cl)cc3C)cc12
InChIInChI=1S/C31H23ClFNO4/c1-17-14-23(21-6-4-5-7-26(21)32)24(31(36)37-3)16-22(17)19-10-13-27-25(15-19)28(30(35)34-2)29(38-27)18-8-11-20(33)12-9-18/h4-16H,1-3H3,(H,34,35)
InChIKeyGCPTXARPKLFJAL-UHFFFAOYSA-N
MW527.98 g/mol
LogP7.68
Rot. Bonds5

About methyl 2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoate

methyl 2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoate (PubChem CID 59275495) has the molecular formula C31H23ClFNO4 and a molecular weight of 527.98 g/mol. Its IUPAC name is methyl 2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoate
PubChem CID59275495
Molecular FormulaC31H23ClFNO4
Molecular Weight527.98 g/mol
Exact Mass527.13
IUPAC Namemethyl 2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)OC)c(-c4ccccc4Cl)cc3C)cc12
InChIInChI=1S/C31H23ClFNO4/c1-17-14-23(21-6-4-5-7-26(21)32)24(31(36)37-3)16-22(17)19-10-13-27-25(15-19)28(30(35)34-2)29(38-27)18-8-11-20(33)12-9-18/h4-16H,1-3H3,(H,34,35)
InChIKeyGCPTXARPKLFJAL-UHFFFAOYSA-N
XLogP7.68
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.98
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(2-chlorophenyl)-3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 58472947
ethyl 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
CID 59275762
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275443
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-methylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 143956964
methyl 5-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-methoxy-4-methylbenzoate
CID 59275657
5-[4-(2-chlorophenyl)-3-[cyclopropyl(pyridin-2-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 67211123
5-[5-[2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]acetyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 58472494
2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[1-(5-methylpyrimidin-2-yl)cyclopropyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 53468028
5-acetyl-2-(4-fluorophenyl)-N,6-dimethyl-1-benzofuran-3-carboxamide
CID 70800629
2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[1-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoyl]cyclopropyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59505161
2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoic acid
CID 59275131
2-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 59275666

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoate?
The IUPAC name of methyl 2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoate (CID 59275495) is methyl 2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoate.
What is the SMILES notation for methyl 2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoate?
The canonical SMILES for methyl 2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoate is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)OC)c(-c4ccccc4Cl)cc3C)cc12.
What is the InChIKey of methyl 2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoate?
The InChIKey is GCPTXARPKLFJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClFNO4/c1-17-14-23(21-6-4-5-7-26(21)32)24(31(36)37-3)16-22(17)19-10-13-27-25(15-19)28(30(35)34-2)29(38-27)18-8-11-20(33)12-9-18/h4-16H,1-3H3,(H,34,35).
What are the key properties of methyl 2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoate?
methyl 2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoate has a molecular weight of 527.98 g/mol, XLogP of 7.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoate is sourced from PubChem (CID 59275495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).