[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2,3,6-trichlorobenzoate

C19H18Cl3NO4 — CID 55304084

IUPAC[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2,3,6-trichlorobenzoate
SMILESCCOc1ccc(CN(C)C(=O)COC(=O)c2c(Cl)ccc(Cl)c2Cl)cc1
InChIInChI=1S/C19H18Cl3NO4/c1-3-26-13-6-4-12(5-7-13)10-23(2)16(24)11-27-19(25)17-14(20)8-9-15(21)18(17)22/h4-9H,3,10-11H2,1-2H3
InChIKeyKDITUQFTNDPJGV-UHFFFAOYSA-N
MW430.72 g/mol
LogP4.86
Rot. Bonds7

About [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2,3,6-trichlorobenzoate

[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2,3,6-trichlorobenzoate (PubChem CID 55304084) has the molecular formula C19H18Cl3NO4 and a molecular weight of 430.72 g/mol. Its IUPAC name is [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2,3,6-trichlorobenzoate.

Molecular Properties

Compound Name[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2,3,6-trichlorobenzoate
PubChem CID55304084
Molecular FormulaC19H18Cl3NO4
Molecular Weight430.72 g/mol
Exact Mass429.03
IUPAC Name[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2,3,6-trichlorobenzoate
SMILESCCOc1ccc(CN(C)C(=O)COC(=O)c2c(Cl)ccc(Cl)c2Cl)cc1
InChIInChI=1S/C19H18Cl3NO4/c1-3-26-13-6-4-12(5-7-13)10-23(2)16(24)11-27-19(25)17-14(20)8-9-15(21)18(17)22/h4-9H,3,10-11H2,1-2H3
InChIKeyKDITUQFTNDPJGV-UHFFFAOYSA-N
XLogP4.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.72
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate
CID 42979612
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771822
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7671181
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558699
3,6-dichloro-N-[(4-ethoxyphenyl)methyl]-N-methylpyridine-2-carboxamide
CID 78780702
N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)-N-methylacetamide
CID 78762371
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] quinoline-2-carboxylate
CID 7486432
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 55385868
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390239
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888336
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 42979506
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 55391580

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2,3,6-trichlorobenzoate?
The IUPAC name of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2,3,6-trichlorobenzoate (CID 55304084) is [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2,3,6-trichlorobenzoate.
What is the SMILES notation for [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2,3,6-trichlorobenzoate?
The canonical SMILES for [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2,3,6-trichlorobenzoate is CCOc1ccc(CN(C)C(=O)COC(=O)c2c(Cl)ccc(Cl)c2Cl)cc1.
What is the InChIKey of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2,3,6-trichlorobenzoate?
The InChIKey is KDITUQFTNDPJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3NO4/c1-3-26-13-6-4-12(5-7-13)10-23(2)16(24)11-27-19(25)17-14(20)8-9-15(21)18(17)22/h4-9H,3,10-11H2,1-2H3.
What are the key properties of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2,3,6-trichlorobenzoate?
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2,3,6-trichlorobenzoate has a molecular weight of 430.72 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2,3,6-trichlorobenzoate is sourced from PubChem (CID 55304084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).