[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate

C20H18Cl3NO4 — CID 55524114

IUPAC[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate
SMILESCOc1ccc(C(NC(=O)COC(=O)c2c(Cl)ccc(Cl)c2Cl)C2CC2)cc1
InChIInChI=1S/C20H18Cl3NO4/c1-27-13-6-4-12(5-7-13)19(11-2-3-11)24-16(25)10-28-20(26)17-14(21)8-9-15(22)18(17)23/h4-9,11,19H,2-3,10H2,1H3,(H,24,25)
InChIKeyGAPXLZAWKNOIQV-UHFFFAOYSA-N
MW442.73 g/mol
LogP5.08
Rot. Bonds7

About [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate

[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate (PubChem CID 55524114) has the molecular formula C20H18Cl3NO4 and a molecular weight of 442.73 g/mol. Its IUPAC name is [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate.

Molecular Properties

Compound Name[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate
PubChem CID55524114
Molecular FormulaC20H18Cl3NO4
Molecular Weight442.73 g/mol
Exact Mass441.03
IUPAC Name[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate
SMILESCOc1ccc(C(NC(=O)COC(=O)c2c(Cl)ccc(Cl)c2Cl)C2CC2)cc1
InChIInChI=1S/C20H18Cl3NO4/c1-27-13-6-4-12(5-7-13)19(11-2-3-11)24-16(25)10-28-20(26)17-14(21)8-9-15(22)18(17)23/h4-9,11,19H,2-3,10H2,1H3,(H,24,25)
InChIKeyGAPXLZAWKNOIQV-UHFFFAOYSA-N
XLogP5.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 55524246
N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide
CID 60701170
3-amino-N-[cyclopropyl-(4-methoxyphenyl)methyl]butanamide
CID 61252828
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 86990447
2-(4-chloro-2-methylphenoxy)-N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide
CID 55461093
[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 55523378
N-[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 55461380
[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 55524598
N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 52626231
2-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]acetamide
CID 99775305
N-[cyclopropyl-(4-methoxyphenyl)methyl]hydroxylamine
CID 82684518
2-hydroxyethyl N-[cyclopropyl-(4-methoxyphenyl)methyl]carbamate
CID 79348785

Frequently Asked Questions

What is the IUPAC name of [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate?
The IUPAC name of [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate (CID 55524114) is [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate.
What is the SMILES notation for [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate?
The canonical SMILES for [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate is COc1ccc(C(NC(=O)COC(=O)c2c(Cl)ccc(Cl)c2Cl)C2CC2)cc1.
What is the InChIKey of [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate?
The InChIKey is GAPXLZAWKNOIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3NO4/c1-27-13-6-4-12(5-7-13)19(11-2-3-11)24-16(25)10-28-20(26)17-14(21)8-9-15(22)18(17)23/h4-9,11,19H,2-3,10H2,1H3,(H,24,25).
What are the key properties of [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate?
[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate has a molecular weight of 442.73 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate is sourced from PubChem (CID 55524114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).