[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-oxoquinazolin-3-yl)acetate

C18H12Cl3N3O4 — CID 46792839

IUPAC[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-oxoquinazolin-3-yl)acetate
SMILESO=C(COC(=O)Cn1cnc2ccccc2c1=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C18H12Cl3N3O4/c19-10-5-12(20)17(13(21)6-10)23-15(25)8-28-16(26)7-24-9-22-14-4-2-1-3-11(14)18(24)27/h1-6,9H,7-8H2,(H,23,25)
InChIKeyGOUPCGUDMMSSMN-UHFFFAOYSA-N
MW440.67 g/mol
LogP3.54
Rot. Bonds5

About [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-oxoquinazolin-3-yl)acetate

[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-oxoquinazolin-3-yl)acetate (PubChem CID 46792839) has the molecular formula C18H12Cl3N3O4 and a molecular weight of 440.67 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-oxoquinazolin-3-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-oxoquinazolin-3-yl)acetate
PubChem CID46792839
Molecular FormulaC18H12Cl3N3O4
Molecular Weight440.67 g/mol
Exact Mass438.99
IUPAC Name[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-oxoquinazolin-3-yl)acetate
SMILESO=C(COC(=O)Cn1cnc2ccccc2c1=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C18H12Cl3N3O4/c19-10-5-12(20)17(13(21)6-10)23-15(25)8-28-16(26)7-24-9-22-14-4-2-1-3-11(14)18(24)27/h1-6,9H,7-8H2,(H,23,25)
InChIKeyGOUPCGUDMMSSMN-UHFFFAOYSA-N
XLogP3.54
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.67
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(4-oxoquinazolin-3-yl)propanoate
CID 33356940
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995448
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 29458541
[2-(2-ethylanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995489
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 18279717
2-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,4,6-trichlorophenyl)acetamide
CID 55379284
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 2482812
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 25437008
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 25437012
2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trichlorophenyl)acetamide
CID 18165522
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995599
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995294

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-oxoquinazolin-3-yl)acetate?
The IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-oxoquinazolin-3-yl)acetate (CID 46792839) is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-oxoquinazolin-3-yl)acetate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-oxoquinazolin-3-yl)acetate?
The canonical SMILES for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-oxoquinazolin-3-yl)acetate is O=C(COC(=O)Cn1cnc2ccccc2c1=O)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-oxoquinazolin-3-yl)acetate?
The InChIKey is GOUPCGUDMMSSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl3N3O4/c19-10-5-12(20)17(13(21)6-10)23-15(25)8-28-16(26)7-24-9-22-14-4-2-1-3-11(14)18(24)27/h1-6,9H,7-8H2,(H,23,25).
What are the key properties of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-oxoquinazolin-3-yl)acetate?
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-oxoquinazolin-3-yl)acetate has a molecular weight of 440.67 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-oxoquinazolin-3-yl)acetate is sourced from PubChem (CID 46792839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).