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

C26H21F2NO5 — CID 59275657

IUPACmethyl 5-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-methoxy-4-methylbenzoate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)OC)c(OC)cc3C)c(F)c12
InChIInChI=1S/C26H21F2NO5/c1-13-11-20(32-3)18(26(31)33-4)12-17(13)16-9-10-19-21(23(16)28)22(25(30)29-2)24(34-19)14-5-7-15(27)8-6-14/h5-12H,1-4H3,(H,29,30)
InChIKeyZOKLTPBWPHADTF-UHFFFAOYSA-N
MW465.45 g/mol
LogP5.51
Rot. Bonds5

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

methyl 5-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-methoxy-4-methylbenzoate (PubChem CID 59275657) has the molecular formula C26H21F2NO5 and a molecular weight of 465.45 g/mol. Its IUPAC name is methyl 5-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-methoxy-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-methoxy-4-methylbenzoate
PubChem CID59275657
Molecular FormulaC26H21F2NO5
Molecular Weight465.45 g/mol
Exact Mass465.14
IUPAC Namemethyl 5-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-methoxy-4-methylbenzoate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)OC)c(OC)cc3C)c(F)c12
InChIInChI=1S/C26H21F2NO5/c1-13-11-20(32-3)18(26(31)33-4)12-17(13)16-9-10-19-21(23(16)28)22(25(30)29-2)24(34-19)14-5-7-15(27)8-6-14/h5-12H,1-4H3,(H,29,30)
InChIKeyZOKLTPBWPHADTF-UHFFFAOYSA-N
XLogP5.51
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.45
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-(1-methyl-3-pyrimidin-2-ylazetidin-3-yl)acetyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 157363036
4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[(3-pyridin-2-yloxetan-3-yl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 57381863
4-fluoro-2-(4-fluorophenyl)-5-(5-formyl-2-methylphenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 88915641
4-fluoro-2-(4-fluorophenyl)-5-(5-formyl-2,4-dimethylphenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 143956952
4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[(1-pyrimidin-4-ylcyclopropyl)amino]oxymethyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 88915632
5-[2,4-dimethyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275625
5-[2,4-dimethyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 58472802
5-[2,4-dimethyl-5-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 152976319
5-[4-(3-amino-3-oxopropoxy)-2-methyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 58472574
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
methyl 2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoate
CID 59275495
ethane;2-(4-fluorophenyl)-N,4,5-trimethyl-1-benzofuran-3-carboxamide
CID 145056932

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-methoxy-4-methylbenzoate?
The IUPAC name of methyl 5-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-methoxy-4-methylbenzoate (CID 59275657) is methyl 5-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-methoxy-4-methylbenzoate.
What is the SMILES notation for methyl 5-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-methoxy-4-methylbenzoate?
The canonical SMILES for methyl 5-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-methoxy-4-methylbenzoate is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)OC)c(OC)cc3C)c(F)c12.
What is the InChIKey of methyl 5-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-methoxy-4-methylbenzoate?
The InChIKey is ZOKLTPBWPHADTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2NO5/c1-13-11-20(32-3)18(26(31)33-4)12-17(13)16-9-10-19-21(23(16)28)22(25(30)29-2)24(34-19)14-5-7-15(27)8-6-14/h5-12H,1-4H3,(H,29,30).
What are the key properties of methyl 5-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-methoxy-4-methylbenzoate?
methyl 5-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-methoxy-4-methylbenzoate has a molecular weight of 465.45 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-methoxy-4-methylbenzoate is sourced from PubChem (CID 59275657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).