[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate

C19H16Cl3NO5 — CID 55398580

IUPAC[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C19H16Cl3NO5/c1-27-18(25)14(9-11-5-3-2-4-6-11)23-15(24)10-28-19(26)16-12(20)7-8-13(21)17(16)22/h2-8,14H,9-10H2,1H3,(H,23,24)
InChIKeyNSAKXPSVRUEKPS-UHFFFAOYSA-N
MW444.70 g/mol
LogP3.70
Rot. Bonds7

About [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate

[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate (PubChem CID 55398580) has the molecular formula C19H16Cl3NO5 and a molecular weight of 444.70 g/mol. Its IUPAC name is [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate.

Molecular Properties

Compound Name[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate
PubChem CID55398580
Molecular FormulaC19H16Cl3NO5
Molecular Weight444.70 g/mol
Exact Mass443.01
IUPAC Name[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C19H16Cl3NO5/c1-27-18(25)14(9-11-5-3-2-4-6-11)23-15(24)10-28-19(26)16-12(20)7-8-13(21)17(16)22/h2-8,14H,9-10H2,1H3,(H,23,24)
InChIKeyNSAKXPSVRUEKPS-UHFFFAOYSA-N
XLogP3.70
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.70
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 55397267
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 55397412
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-methylbenzoate
CID 55397418
[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018457
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 55424458
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197641
[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8644482
methyl (2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate
CID 9229576
methyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]-3-phenylpropanoate
CID 6588185
1-O-ethyl 4-O-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate
CID 9015550
[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 9080390

Frequently Asked Questions

What is the IUPAC name of [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate?
The IUPAC name of [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate (CID 55398580) is [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate.
What is the SMILES notation for [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate?
The canonical SMILES for [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate is COC(=O)C(Cc1ccccc1)NC(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate?
The InChIKey is NSAKXPSVRUEKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3NO5/c1-27-18(25)14(9-11-5-3-2-4-6-11)23-15(24)10-28-19(26)16-12(20)7-8-13(21)17(16)22/h2-8,14H,9-10H2,1H3,(H,23,24).
What are the key properties of [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate?
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate has a molecular weight of 444.70 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2,3,6-trichlorobenzoate is sourced from PubChem (CID 55398580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).