[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate

C18H13Cl3N2O5 — CID 55310879

IUPAC[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESCC(OC(=O)Cn1c(=O)oc2ccccc21)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C18H13Cl3N2O5/c1-9(17(25)22-13-7-11(20)10(19)6-12(13)21)27-16(24)8-23-14-4-2-3-5-15(14)28-18(23)26/h2-7,9H,8H2,1H3,(H,22,25)
InChIKeyPPSMDKPIMJAIAP-UHFFFAOYSA-N
MW443.67 g/mol
LogP4.13
Rot. Bonds5

About [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate

[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (PubChem CID 55310879) has the molecular formula C18H13Cl3N2O5 and a molecular weight of 443.67 g/mol. Its IUPAC name is [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
PubChem CID55310879
Molecular FormulaC18H13Cl3N2O5
Molecular Weight443.67 g/mol
Exact Mass441.99
IUPAC Name[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESCC(OC(=O)Cn1c(=O)oc2ccccc21)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C18H13Cl3N2O5/c1-9(17(25)22-13-7-11(20)10(19)6-12(13)21)27-16(24)8-23-14-4-2-3-5-15(14)28-18(23)26/h2-7,9H,8H2,1H3,(H,22,25)
InChIKeyPPSMDKPIMJAIAP-UHFFFAOYSA-N
XLogP4.13
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.67
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400302
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400292
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400920
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383541
1-(2-chlorophenyl)ethyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 18277911
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727649
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383528
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400679
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727671
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400857
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383558
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383564

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The IUPAC name of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (CID 55310879) is [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.
What is the SMILES notation for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The canonical SMILES for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate is CC(OC(=O)Cn1c(=O)oc2ccccc21)C(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The InChIKey is PPSMDKPIMJAIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3N2O5/c1-9(17(25)22-13-7-11(20)10(19)6-12(13)21)27-16(24)8-23-14-4-2-3-5-15(14)28-18(23)26/h2-7,9H,8H2,1H3,(H,22,25).
What are the key properties of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate has a molecular weight of 443.67 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate is sourced from PubChem (CID 55310879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).