ethyl 4-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate

C28H27F2NO5 — CID 59029420

IUPACethyl 4-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)cc1
InChIInChI=1S/C28H27F2NO5/c1-5-35-27(34)19-14-12-18(13-15-19)20-8-6-9-21(16-20)31(17-24(32)36-28(2,3)4)26(33)25-22(29)10-7-11-23(25)30/h6-16H,5,17H2,1-4H3
InChIKeySRZZZTMXIORYOZ-UHFFFAOYSA-N
MW495.52 g/mol
LogP5.80
Rot. Bonds7

About ethyl 4-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate

ethyl 4-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate (PubChem CID 59029420) has the molecular formula C28H27F2NO5 and a molecular weight of 495.52 g/mol. Its IUPAC name is ethyl 4-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate
PubChem CID59029420
Molecular FormulaC28H27F2NO5
Molecular Weight495.52 g/mol
Exact Mass495.19
IUPAC Nameethyl 4-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)cc1
InChIInChI=1S/C28H27F2NO5/c1-5-35-27(34)19-14-12-18(13-15-19)20-8-6-9-21(16-20)31(17-24(32)36-28(2,3)4)26(33)25-22(29)10-7-11-23(25)30/h6-16H,5,17H2,1-4H3
InChIKeySRZZZTMXIORYOZ-UHFFFAOYSA-N
XLogP5.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.52
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate with MolForge

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2335983
[2-(N-methylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2336315
[2-(N-methylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 2380174
Methyl 3-[[3,3-diphenylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]amino]benzoate
CID 24852863
methyl-4'-[(N-phenylpentanamido)methyl]biphenyl-2-carboxylate
CID 118432349
Methyl 4-[[[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoate
CID 2406887
[2-[[2-(4-Fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] benzoate
CID 7515010
[2-(N-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 9118247
[4-[[4-[4-[5-(Acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]-2-fluorophenyl]boronic acid
CID 164620130
[4-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]phenyl]boronic acid
CID 164624050
[3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]phenyl]boronic acid
CID 164626121
[2-(N-methylanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2336311

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate?
The IUPAC name of ethyl 4-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate (CID 59029420) is ethyl 4-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate?
The canonical SMILES for ethyl 4-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate is CCOC(=O)c1ccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)cc1.
What is the InChIKey of ethyl 4-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate?
The InChIKey is SRZZZTMXIORYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2NO5/c1-5-35-27(34)19-14-12-18(13-15-19)20-8-6-9-21(16-20)31(17-24(32)36-28(2,3)4)26(33)25-22(29)10-7-11-23(25)30/h6-16H,5,17H2,1-4H3.
What are the key properties of ethyl 4-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate?
ethyl 4-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate has a molecular weight of 495.52 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate is sourced from PubChem (CID 59029420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).