[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate

C18H14Cl2N2O5 — CID 7400302

IUPAC[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESC[C@H](OC(=O)Cn1c(=O)oc2ccccc21)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H14Cl2N2O5/c1-10(17(24)21-13-7-11(19)6-12(20)8-13)26-16(23)9-22-14-4-2-3-5-15(14)27-18(22)25/h2-8,10H,9H2,1H3,(H,21,24)/t10-/m0/s1
InChIKeyVVVPGCWRTHCSBK-JTQLQIEISA-N
MW409.23 g/mol
LogP3.47
Rot. Bonds5

About [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate

[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (PubChem CID 7400302) has the molecular formula C18H14Cl2N2O5 and a molecular weight of 409.23 g/mol. Its IUPAC name is [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
PubChem CID7400302
Molecular FormulaC18H14Cl2N2O5
Molecular Weight409.23 g/mol
Exact Mass408.03
IUPAC Name[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESC[C@H](OC(=O)Cn1c(=O)oc2ccccc21)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H14Cl2N2O5/c1-10(17(24)21-13-7-11(19)6-12(20)8-13)26-16(23)9-22-14-4-2-3-5-15(14)27-18(22)25/h2-8,10H,9H2,1H3,(H,21,24)/t10-/m0/s1
InChIKeyVVVPGCWRTHCSBK-JTQLQIEISA-N
XLogP3.47
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate with MolForge

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Related Compounds

[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 55310879
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400292
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727649
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400920
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383564
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727796
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383536
1-(2-chlorophenyl)ethyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 18277911
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400679
[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 46819770
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727538
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727357

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The IUPAC name of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (CID 7400302) is [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.
What is the SMILES notation for [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The canonical SMILES for [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate is C[C@H](OC(=O)Cn1c(=O)oc2ccccc21)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The InChIKey is VVVPGCWRTHCSBK-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14Cl2N2O5/c1-10(17(24)21-13-7-11(19)6-12(20)8-13)26-16(23)9-22-14-4-2-3-5-15(14)27-18(22)25/h2-8,10H,9H2,1H3,(H,21,24)/t10-/m0/s1.
What are the key properties of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate has a molecular weight of 409.23 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate is sourced from PubChem (CID 7400302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).