[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate

C23H16Cl2N2O4 — CID 23773774

IUPAC[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
SMILESCC(OC(=O)c1ccccc1-c1nc2ccccc2o1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H16Cl2N2O4/c1-13(21(28)26-18-11-10-14(24)12-17(18)25)30-23(29)16-7-3-2-6-15(16)22-27-19-8-4-5-9-20(19)31-22/h2-13H,1H3,(H,26,28)
InChIKeyPANNCLBBADWUIG-UHFFFAOYSA-N
MW455.30 g/mol
LogP5.99
Rot. Bonds5

About [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate

[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate (PubChem CID 23773774) has the molecular formula C23H16Cl2N2O4 and a molecular weight of 455.30 g/mol. Its IUPAC name is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
PubChem CID23773774
Molecular FormulaC23H16Cl2N2O4
Molecular Weight455.30 g/mol
Exact Mass454.05
IUPAC Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
SMILESCC(OC(=O)c1ccccc1-c1nc2ccccc2o1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H16Cl2N2O4/c1-13(21(28)26-18-11-10-14(24)12-17(18)25)30-23(29)16-7-3-2-6-15(16)22-27-19-8-4-5-9-20(19)31-22/h2-13H,1H3,(H,26,28)
InChIKeyPANNCLBBADWUIG-UHFFFAOYSA-N
XLogP5.99
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.30
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23773773
[1-[(2-methylquinolin-4-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23803038
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 23915939
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 2953604
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 25039802
3-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxybutanoylamino]-4-chlorobenzoic acid
CID 23972173
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate
CID 2516751
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 2364634
methyl 2-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxypropanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23888076
[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 23943968
[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23944155
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 5003205

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate?
The IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate (CID 23773774) is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate.
What is the SMILES notation for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate?
The canonical SMILES for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate is CC(OC(=O)c1ccccc1-c1nc2ccccc2o1)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate?
The InChIKey is PANNCLBBADWUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N2O4/c1-13(21(28)26-18-11-10-14(24)12-17(18)25)30-23(29)16-7-3-2-6-15(16)22-27-19-8-4-5-9-20(19)31-22/h2-13H,1H3,(H,26,28).
What are the key properties of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate?
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate has a molecular weight of 455.30 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate is sourced from PubChem (CID 23773774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).