ethyl 5-[[2-chloro-4-(trifluoromethyl)benzoyl]amino]-2-[2-(diethylamino)ethoxy]benzoate

C23H26ClF3N2O4 — CID 70967829

IUPACethyl 5-[[2-chloro-4-(trifluoromethyl)benzoyl]amino]-2-[2-(diethylamino)ethoxy]benzoate
SMILESCCOC(=O)c1cc(NC(=O)c2ccc(C(F)(F)F)cc2Cl)ccc1OCCN(CC)CC
InChIInChI=1S/C23H26ClF3N2O4/c1-4-29(5-2)11-12-33-20-10-8-16(14-18(20)22(31)32-6-3)28-21(30)17-9-7-15(13-19(17)24)23(25,26)27/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,28,30)
InChIKeyCWSUVXFCYLNWLC-UHFFFAOYSA-N
MW486.92 g/mol
LogP5.51
Rot. Bonds10

About ethyl 5-[[2-chloro-4-(trifluoromethyl)benzoyl]amino]-2-[2-(diethylamino)ethoxy]benzoate

ethyl 5-[[2-chloro-4-(trifluoromethyl)benzoyl]amino]-2-[2-(diethylamino)ethoxy]benzoate (PubChem CID 70967829) has the molecular formula C23H26ClF3N2O4 and a molecular weight of 486.92 g/mol. Its IUPAC name is ethyl 5-[[2-chloro-4-(trifluoromethyl)benzoyl]amino]-2-[2-(diethylamino)ethoxy]benzoate.

Molecular Properties

Compound Nameethyl 5-[[2-chloro-4-(trifluoromethyl)benzoyl]amino]-2-[2-(diethylamino)ethoxy]benzoate
PubChem CID70967829
Molecular FormulaC23H26ClF3N2O4
Molecular Weight486.92 g/mol
Exact Mass486.15
IUPAC Nameethyl 5-[[2-chloro-4-(trifluoromethyl)benzoyl]amino]-2-[2-(diethylamino)ethoxy]benzoate
SMILESCCOC(=O)c1cc(NC(=O)c2ccc(C(F)(F)F)cc2Cl)ccc1OCCN(CC)CC
InChIInChI=1S/C23H26ClF3N2O4/c1-4-29(5-2)11-12-33-20-10-8-16(14-18(20)22(31)32-6-3)28-21(30)17-9-7-15(13-19(17)24)23(25,26)27/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,28,30)
InChIKeyCWSUVXFCYLNWLC-UHFFFAOYSA-N
XLogP5.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.92
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-(trifluoromethyl)benzamide
CID 70967827
N-[3-amino-4-[2-(diethylamino)ethoxy]phenyl]-2-[2-chloro-4-(trifluoromethyl)phenoxy]acetamide
CID 59691580
ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-[(2-chlorobenzoyl)amino]benzoate
CID 13473046
ethyl 2-chloro-4-[[4-(trifluoromethyl)anilino]methyl]benzoate
CID 154290404
N-[4-(3-bromopropyl)-3-chlorophenyl]-2-chloro-4-(trifluoromethyl)benzamide
CID 89282724
2-(diethylamino)ethyl 2-chloro-4-(thiophene-2-carbonylamino)benzoate
CID 56694659
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethoxy]benzamide;2-ethoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 161187250
N-[3-chloro-4-[2-(diethylamino)ethoxy]phenyl]-2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylprop-2-enamide
CID 68876114
2-chloro-N-(3,4-dipropoxyphenyl)-4-fluorobenzamide
CID 26878655
2-chloro-N-(3,4-diethoxyphenyl)-4-fluorobenzamide
CID 26212713
ethyl 2-chloro-4-[(3,4,5-trimethoxybenzoyl)amino]benzoate
CID 28631326
ethyl 2-chloro-4-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 92671761

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-chloro-4-(trifluoromethyl)benzoyl]amino]-2-[2-(diethylamino)ethoxy]benzoate?
The IUPAC name of ethyl 5-[[2-chloro-4-(trifluoromethyl)benzoyl]amino]-2-[2-(diethylamino)ethoxy]benzoate (CID 70967829) is ethyl 5-[[2-chloro-4-(trifluoromethyl)benzoyl]amino]-2-[2-(diethylamino)ethoxy]benzoate.
What is the SMILES notation for ethyl 5-[[2-chloro-4-(trifluoromethyl)benzoyl]amino]-2-[2-(diethylamino)ethoxy]benzoate?
The canonical SMILES for ethyl 5-[[2-chloro-4-(trifluoromethyl)benzoyl]amino]-2-[2-(diethylamino)ethoxy]benzoate is CCOC(=O)c1cc(NC(=O)c2ccc(C(F)(F)F)cc2Cl)ccc1OCCN(CC)CC.
What is the InChIKey of ethyl 5-[[2-chloro-4-(trifluoromethyl)benzoyl]amino]-2-[2-(diethylamino)ethoxy]benzoate?
The InChIKey is CWSUVXFCYLNWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N2O4/c1-4-29(5-2)11-12-33-20-10-8-16(14-18(20)22(31)32-6-3)28-21(30)17-9-7-15(13-19(17)24)23(25,26)27/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,28,30).
What are the key properties of ethyl 5-[[2-chloro-4-(trifluoromethyl)benzoyl]amino]-2-[2-(diethylamino)ethoxy]benzoate?
ethyl 5-[[2-chloro-4-(trifluoromethyl)benzoyl]amino]-2-[2-(diethylamino)ethoxy]benzoate has a molecular weight of 486.92 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-chloro-4-(trifluoromethyl)benzoyl]amino]-2-[2-(diethylamino)ethoxy]benzoate is sourced from PubChem (CID 70967829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).