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

C28H27F2NO5 — CID 59029212

IUPACethyl 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)c1
InChIInChI=1S/C28H27F2NO5/c1-5-35-27(34)20-11-6-9-18(15-20)19-10-7-12-21(16-19)31(17-24(32)36-28(2,3)4)26(33)25-22(29)13-8-14-23(25)30/h6-16H,5,17H2,1-4H3
InChIKeyFRQJPWWKXHTBLU-UHFFFAOYSA-N
MW495.52 g/mol
LogP5.80
Rot. Bonds7

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

ethyl 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate (PubChem CID 59029212) has the molecular formula C28H27F2NO5 and a molecular weight of 495.52 g/mol. Its IUPAC name is ethyl 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate
PubChem CID59029212
Molecular FormulaC28H27F2NO5
Molecular Weight495.52 g/mol
Exact Mass495.19
IUPAC Nameethyl 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)c1
InChIInChI=1S/C28H27F2NO5/c1-5-35-27(34)20-11-6-9-18(15-20)19-10-7-12-21(16-19)31(17-24(32)36-28(2,3)4)26(33)25-22(29)13-8-14-23(25)30/h6-16H,5,17H2,1-4H3
InChIKeyFRQJPWWKXHTBLU-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 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate?
The IUPAC name of ethyl 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate (CID 59029212) is ethyl 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate.
What is the SMILES notation for ethyl 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate?
The canonical SMILES for ethyl 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate is CCOC(=O)c1cccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)c1.
What is the InChIKey of ethyl 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate?
The InChIKey is FRQJPWWKXHTBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2NO5/c1-5-35-27(34)20-11-6-9-18(15-20)19-10-7-12-21(16-19)31(17-24(32)36-28(2,3)4)26(33)25-22(29)13-8-14-23(25)30/h6-16H,5,17H2,1-4H3.
What are the key properties of ethyl 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate?
ethyl 3-[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 3-[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]benzoate is sourced from PubChem (CID 59029212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).