[3,4,6-trichloro-2-[[(2-chlorobenzoyl)amino]methyl]phenyl] propanoate

C17H13Cl4NO3 — CID 2243918

IUPAC[3,4,6-trichloro-2-[[(2-chlorobenzoyl)amino]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1CNC(=O)c1ccccc1Cl
InChIInChI=1S/C17H13Cl4NO3/c1-2-14(23)25-16-10(15(21)12(19)7-13(16)20)8-22-17(24)9-5-3-4-6-11(9)18/h3-7H,2,8H2,1H3,(H,22,24)
InChIKeyXXVPDYMGBUENKI-UHFFFAOYSA-N
MW421.11 g/mol
LogP5.55
Rot. Bonds5

About [3,4,6-trichloro-2-[[(2-chlorobenzoyl)amino]methyl]phenyl] propanoate

[3,4,6-trichloro-2-[[(2-chlorobenzoyl)amino]methyl]phenyl] propanoate (PubChem CID 2243918) has the molecular formula C17H13Cl4NO3 and a molecular weight of 421.11 g/mol. Its IUPAC name is [3,4,6-trichloro-2-[[(2-chlorobenzoyl)amino]methyl]phenyl] propanoate.

Molecular Properties

Compound Name[3,4,6-trichloro-2-[[(2-chlorobenzoyl)amino]methyl]phenyl] propanoate
PubChem CID2243918
Molecular FormulaC17H13Cl4NO3
Molecular Weight421.11 g/mol
Exact Mass418.96
IUPAC Name[3,4,6-trichloro-2-[[(2-chlorobenzoyl)amino]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1CNC(=O)c1ccccc1Cl
InChIInChI=1S/C17H13Cl4NO3/c1-2-14(23)25-16-10(15(21)12(19)7-13(16)20)8-22-17(24)9-5-3-4-6-11(9)18/h3-7H,2,8H2,1H3,(H,22,24)
InChIKeyXXVPDYMGBUENKI-UHFFFAOYSA-N
XLogP5.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.11
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] propanoate
CID 22763225
2-chloro-N-[(1-ethylpyrazol-3-yl)methyl]benzamide
CID 19331013
tert-butyl 2-[(2-chlorobenzoyl)amino]acetate
CID 78966461
2-chloro-N-(3-methylbutyl)benzamide
CID 669760
2,4-dichloro-N-[2-[(2-chlorobenzoyl)amino]ethyl]benzamide
CID 46433349
methyl 2-[[2-[(2-chlorobenzoyl)amino]acetyl]amino]acetate
CID 27682431
2,4-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]benzamide
CID 23019893
[2,4-dibromo-6-[[(2-chlorobenzoyl)amino]methyl]phenyl] 2-phenoxyacetate
CID 2835899
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-chlorobenzamide
CID 19322995
2-chloro-N-[(2-fluorophenyl)methyl]benzamide
CID 5082380
2-chloro-N-undecylbenzamide
CID 3373978
(2-chloro-6-methoxyphenyl) propanoate
CID 67392608

Frequently Asked Questions

What is the IUPAC name of [3,4,6-trichloro-2-[[(2-chlorobenzoyl)amino]methyl]phenyl] propanoate?
The IUPAC name of [3,4,6-trichloro-2-[[(2-chlorobenzoyl)amino]methyl]phenyl] propanoate (CID 2243918) is [3,4,6-trichloro-2-[[(2-chlorobenzoyl)amino]methyl]phenyl] propanoate.
What is the SMILES notation for [3,4,6-trichloro-2-[[(2-chlorobenzoyl)amino]methyl]phenyl] propanoate?
The canonical SMILES for [3,4,6-trichloro-2-[[(2-chlorobenzoyl)amino]methyl]phenyl] propanoate is CCC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1CNC(=O)c1ccccc1Cl.
What is the InChIKey of [3,4,6-trichloro-2-[[(2-chlorobenzoyl)amino]methyl]phenyl] propanoate?
The InChIKey is XXVPDYMGBUENKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl4NO3/c1-2-14(23)25-16-10(15(21)12(19)7-13(16)20)8-22-17(24)9-5-3-4-6-11(9)18/h3-7H,2,8H2,1H3,(H,22,24).
What are the key properties of [3,4,6-trichloro-2-[[(2-chlorobenzoyl)amino]methyl]phenyl] propanoate?
[3,4,6-trichloro-2-[[(2-chlorobenzoyl)amino]methyl]phenyl] propanoate has a molecular weight of 421.11 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,6-trichloro-2-[[(2-chlorobenzoyl)amino]methyl]phenyl] propanoate is sourced from PubChem (CID 2243918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).