[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate

C25H23NO5 — CID 7807565

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C25H23NO5/c1-16-4-12-22(13-5-16)26-24(28)17(2)30-25(29)21-8-6-19(7-9-21)20-10-14-23(15-11-20)31-18(3)27/h4-15,17H,1-3H3,(H,26,28)/t17-/m0/s1
InChIKeyUGBJLACMFCQFIZ-KRWDZBQOSA-N
MW417.46 g/mol
LogP4.77
Rot. Bonds6

About [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate (PubChem CID 7807565) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
PubChem CID7807565
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C25H23NO5/c1-16-4-12-22(13-5-16)26-24(28)17(2)30-25(29)21-8-6-19(7-9-21)20-10-14-23(15-11-20)31-18(3)27/h4-15,17H,1-3H3,(H,26,28)/t17-/m0/s1
InChIKeyUGBJLACMFCQFIZ-KRWDZBQOSA-N
XLogP4.77
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7133499
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-methylbenzoate
CID 7972023
[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506398
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211590
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7193006
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7587765
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972159
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556565
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 882656
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7838042
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949676
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808218

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate (CID 7807565) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate is CC(=O)Oc1ccc(-c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(C)cc3)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate?
The InChIKey is UGBJLACMFCQFIZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H23NO5/c1-16-4-12-22(13-5-16)26-24(28)17(2)30-25(29)21-8-6-19(7-9-21)20-10-14-23(15-11-20)31-18(3)27/h4-15,17H,1-3H3,(H,26,28)/t17-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate has a molecular weight of 417.46 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate is sourced from PubChem (CID 7807565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).