ethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate

C19H17ClF3NO4 — CID 2802434

IUPACethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate
SMILESCCOC(=O)C(NC(=O)c1cccc(Cl)c1)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H17ClF3NO4/c1-2-27-17(26)18(19(21,22)23,28-12-13-7-4-3-5-8-13)24-16(25)14-9-6-10-15(20)11-14/h3-11H,2,12H2,1H3,(H,24,25)
InChIKeyKBCBMCSUXPZHID-UHFFFAOYSA-N
MW415.80 g/mol
LogP4.11
Rot. Bonds7

About ethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate

ethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate (PubChem CID 2802434) has the molecular formula C19H17ClF3NO4 and a molecular weight of 415.80 g/mol. Its IUPAC name is ethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate.

Molecular Properties

Compound Nameethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate
PubChem CID2802434
Molecular FormulaC19H17ClF3NO4
Molecular Weight415.80 g/mol
Exact Mass415.08
IUPAC Nameethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate
SMILESCCOC(=O)C(NC(=O)c1cccc(Cl)c1)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H17ClF3NO4/c1-2-27-17(26)18(19(21,22)23,28-12-13-7-4-3-5-8-13)24-16(25)14-9-6-10-15(20)11-14/h3-11H,2,12H2,1H3,(H,24,25)
InChIKeyKBCBMCSUXPZHID-UHFFFAOYSA-N
XLogP4.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-((3-chlorobenzoyl)amino)-2-oxo-6-phenyl-2H-pyran-5-carboxylate
CID 1483053
ethyl 2-(benzyloxy)-3,3,3-trifluoro-N-(phenylcarbonyl)alaninate
CID 2728966
ethyl N-[(3-chlorophenyl)carbonyl]-3,3,3-trifluoro-2-[(4-fluorobenzyl)oxy]alaninate
CID 2802435
ethyl 3-[(4-chlorobenzoyl)amino]-2-oxo-6-phenyl-2H-pyran-5-carboxylate
CID 1473617
2-Benzoylamino-3,3,3-trifluoro-2-(4-fluoro-benzyloxy)-propionic acid ethyl ester
CID 2728967
[2-(Benzylamino)-2-oxoethyl] 3-chlorobenzoate
CID 1648591
Ethyl 3,3,3-trifluoro-2-(phenylmethoxy)-2-{[3-(trifluoromethyl)phenyl]carbonyl amino}propanoate
CID 4640581
Ethyl 2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 69404164
Methyl 2-(3-chlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 89496794
[(1S)-2-oxo-1-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] 3-chlorobenzoate
CID 10981614
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-chlorobenzoate
CID 1700337
[(2R)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-chlorobenzoate
CID 1700338

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate?
The IUPAC name of ethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate (CID 2802434) is ethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate.
What is the SMILES notation for ethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate?
The canonical SMILES for ethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate is CCOC(=O)C(NC(=O)c1cccc(Cl)c1)(OCc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate?
The InChIKey is KBCBMCSUXPZHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO4/c1-2-27-17(26)18(19(21,22)23,28-12-13-7-4-3-5-8-13)24-16(25)14-9-6-10-15(20)11-14/h3-11H,2,12H2,1H3,(H,24,25).
What are the key properties of ethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate?
ethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate has a molecular weight of 415.80 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate is sourced from PubChem (CID 2802434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).