methyl 2-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorobenzoate

C28H26ClF2NO5 — CID 156855634

IUPACmethyl 2-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorobenzoate
SMILESCOC(=O)c1ccc(F)c(F)c1-c1c(Cl)ccc2c1CC(CNC(=O)OC(C)(C)C)(c1ccccc1)O2
InChIInChI=1S/C28H26ClF2NO5/c1-27(2,3)37-26(34)32-15-28(16-8-6-5-7-9-16)14-18-21(36-28)13-11-19(29)22(18)23-17(25(33)35-4)10-12-20(30)24(23)31/h5-13H,14-15H2,1-4H3,(H,32,34)
InChIKeyBTFDWGSBYLLQTH-UHFFFAOYSA-N
MW529.97 g/mol
LogP6.43
Rot. Bonds5

About methyl 2-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorobenzoate

methyl 2-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorobenzoate (PubChem CID 156855634) has the molecular formula C28H26ClF2NO5 and a molecular weight of 529.97 g/mol. Its IUPAC name is methyl 2-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorobenzoate
PubChem CID156855634
Molecular FormulaC28H26ClF2NO5
Molecular Weight529.97 g/mol
Exact Mass529.15
IUPAC Namemethyl 2-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorobenzoate
SMILESCOC(=O)c1ccc(F)c(F)c1-c1c(Cl)ccc2c1CC(CNC(=O)OC(C)(C)C)(c1ccccc1)O2
InChIInChI=1S/C28H26ClF2NO5/c1-27(2,3)37-26(34)32-15-28(16-8-6-5-7-9-16)14-18-21(36-28)13-11-19(29)22(18)23-17(25(33)35-4)10-12-20(30)24(23)31/h5-13H,14-15H2,1-4H3,(H,32,34)
InChIKeyBTFDWGSBYLLQTH-UHFFFAOYSA-N
XLogP6.43
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.97
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorobenzoate with MolForge

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Related Compounds

tert-butyl N-[[4-[6-carbamoyl-2-fluoro-3-(methylamino)phenyl]-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 168860378
2-[(2S)-5-chloro-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzoic acid
CID 172515680
tert-butyl N-[2-[2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethyl]carbamate
CID 166767851
tert-butyl N-[[5-chloro-4-(2-cyano-6-fluorophenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 168860407
methyl N-[1-[5-chloro-4-[2,3-difluoro-6-(methylcarbamoyl)phenyl]-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate
CID 166068333
tert-butyl N-[[(20Z)-8-chloro-11-fluoro-21-methyl-20-[(2-methylpropan-2-yl)oxy]-28-oxa-16,19-diazapentacyclo[21.2.2.12,5.04,9.010,15]octacosa-1(26),4,6,8,10(15),11,13,20,23(27),24-decaen-2-yl]methyl]carbamate
CID 156855894
tert-butyl N-[(7-bromo-6-chloro-2-phenyl-3H-1-benzofuran-2-yl)methyl]carbamate
CID 156856184
[(2S)-5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid
CID 166748983
2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)benzamide
CID 156855666
2-[5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 156856079
2-[3-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-4-carbamoyl-2-fluorophenoxy]acetic acid
CID 172635291
4-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide
CID 156855687

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorobenzoate?
The IUPAC name of methyl 2-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorobenzoate (CID 156855634) is methyl 2-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorobenzoate.
What is the SMILES notation for methyl 2-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorobenzoate?
The canonical SMILES for methyl 2-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorobenzoate is COC(=O)c1ccc(F)c(F)c1-c1c(Cl)ccc2c1CC(CNC(=O)OC(C)(C)C)(c1ccccc1)O2.
What is the InChIKey of methyl 2-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorobenzoate?
The InChIKey is BTFDWGSBYLLQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2NO5/c1-27(2,3)37-26(34)32-15-28(16-8-6-5-7-9-16)14-18-21(36-28)13-11-19(29)22(18)23-17(25(33)35-4)10-12-20(30)24(23)31/h5-13H,14-15H2,1-4H3,(H,32,34).
What are the key properties of methyl 2-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorobenzoate?
methyl 2-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorobenzoate has a molecular weight of 529.97 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorobenzoate is sourced from PubChem (CID 156855634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).