[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

C22H20Cl2N2O5 — CID 2589019

IUPAC[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1cccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C22H20Cl2N2O5/c1-12-17(13(2)31-26-12)11-29-16-7-4-6-15(10-16)22(28)30-14(3)21(27)25-19-9-5-8-18(23)20(19)24/h4-10,14H,11H2,1-3H3,(H,25,27)/t14-/m0/s1
InChIKeyBOWWBMPPICPJFT-AWEZNQCLSA-N
MW463.32 g/mol
LogP5.36
Rot. Bonds7

About [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 2589019) has the molecular formula C22H20Cl2N2O5 and a molecular weight of 463.32 g/mol. Its IUPAC name is [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID2589019
Molecular FormulaC22H20Cl2N2O5
Molecular Weight463.32 g/mol
Exact Mass462.07
IUPAC Name[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1cccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C22H20Cl2N2O5/c1-12-17(13(2)31-26-12)11-29-16-7-4-6-15(10-16)22(28)30-14(3)21(27)25-19-9-5-8-18(23)20(19)24/h4-10,14H,11H2,1-3H3,(H,25,27)/t14-/m0/s1
InChIKeyBOWWBMPPICPJFT-AWEZNQCLSA-N
XLogP5.36
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.32
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2589193
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7269971
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55420957
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 40793044
N-(2,3-dichlorophenyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 135338189
N-(3-chloro-2-fluorophenyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 9146267
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7478364
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(2-ethylphenyl)benzamide
CID 8839301
N-[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 55434125
[2-(2-ethylanilino)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7186437
4-[(3-chlorophenoxy)methyl]-N-(2,3-dichlorophenyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 19443980
(3,4-dichlorophenyl)methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7186411

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 2589019) is [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1noc(C)c1COc1cccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2Cl)c1.
What is the InChIKey of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is BOWWBMPPICPJFT-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20Cl2N2O5/c1-12-17(13(2)31-26-12)11-29-16-7-4-6-15(10-16)22(28)30-14(3)21(27)25-19-9-5-8-18(23)20(19)24/h4-10,14H,11H2,1-3H3,(H,25,27)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 463.32 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 2589019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).