ethyl 2-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-chlorobenzoyl]amino]acetate

C16H11Cl7N4O3 — CID 174704092

IUPACethyl 2-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-chlorobenzoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c(Cl)c1
InChIInChI=1S/C16H11Cl7N4O3/c1-2-30-10(28)6-24-12(29)7-3-4-8(9(17)5-7)11-25-13(15(18,19)20)27-14(26-11)16(21,22)23/h3-5H,2,6H2,1H3,(H,24,29)
InChIKeyMPKUEAURPNUWTI-UHFFFAOYSA-N
MW555.46 g/mol
LogP5.14
Rot. Bonds5

About ethyl 2-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-chlorobenzoyl]amino]acetate

ethyl 2-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-chlorobenzoyl]amino]acetate (PubChem CID 174704092) has the molecular formula C16H11Cl7N4O3 and a molecular weight of 555.46 g/mol. Its IUPAC name is ethyl 2-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-chlorobenzoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-chlorobenzoyl]amino]acetate
PubChem CID174704092
Molecular FormulaC16H11Cl7N4O3
Molecular Weight555.46 g/mol
Exact Mass551.87
IUPAC Nameethyl 2-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-chlorobenzoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c(Cl)c1
InChIInChI=1S/C16H11Cl7N4O3/c1-2-30-10(28)6-24-12(29)7-3-4-8(9(17)5-7)11-25-13(15(18,19)20)27-14(26-11)16(21,22)23/h3-5H,2,6H2,1H3,(H,24,29)
InChIKeyMPKUEAURPNUWTI-UHFFFAOYSA-N
XLogP5.14
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.46
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl 2-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-chlorobenzoyl]amino]acetate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 5039478
ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloroanilino]acetate
CID 57135003
ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;2-(2-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 87100583
ethyl 2-(naphthalene-2-carbonylamino)acetate
CID 43007593
ethyl 2-[(3-amino-4-methylbenzoyl)amino]acetate
CID 60810629
ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromoanilino]acetate
CID 57161719
2-methylpropyl 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 24657372
2-(4-methylphenoxy)ethyl 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 7880664
ethyl 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 46544273
ethyl 2-[(3-ethoxy-4-methoxybenzoyl)amino]acetate
CID 47257630
ethyl 2-[(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)amino]acetate
CID 20866032
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 22831050

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-chlorobenzoyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-chlorobenzoyl]amino]acetate (CID 174704092) is ethyl 2-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-chlorobenzoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-chlorobenzoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-chlorobenzoyl]amino]acetate is CCOC(=O)CNC(=O)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c(Cl)c1.
What is the InChIKey of ethyl 2-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-chlorobenzoyl]amino]acetate?
The InChIKey is MPKUEAURPNUWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl7N4O3/c1-2-30-10(28)6-24-12(29)7-3-4-8(9(17)5-7)11-25-13(15(18,19)20)27-14(26-11)16(21,22)23/h3-5H,2,6H2,1H3,(H,24,29).
What are the key properties of ethyl 2-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-chlorobenzoyl]amino]acetate?
ethyl 2-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-chlorobenzoyl]amino]acetate has a molecular weight of 555.46 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-chlorobenzoyl]amino]acetate is sourced from PubChem (CID 174704092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).