[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate

C23H21NO4 — CID 7700545

IUPAC[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C23H21NO4/c1-16-11-13-19(14-12-16)24-22(25)17(2)27-23(26)18-7-6-10-21(15-18)28-20-8-4-3-5-9-20/h3-15,17H,1-2H3,(H,24,25)/t17-/m1/s1
InChIKeyDVYLJRAATMDNAT-QGZVFWFLSA-N
MW375.42 g/mol
LogP4.97
Rot. Bonds6

About [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate (PubChem CID 7700545) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate
PubChem CID7700545
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C23H21NO4/c1-16-11-13-19(14-12-16)24-22(25)17(2)27-23(26)18-7-6-10-21(15-18)28-20-8-4-3-5-9-20/h3-15,17H,1-2H3,(H,24,25)/t17-/m1/s1
InChIKeyDVYLJRAATMDNAT-QGZVFWFLSA-N
XLogP4.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7700822
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate
CID 7985251
[(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] 3-cyanobenzoate
CID 2626397
[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506398
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-hydroxybenzoate
CID 2394055
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7700737
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-phenoxybenzoate
CID 8648609
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065029
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate
CID 2413524
(1-anilino-1-oxopropan-2-yl) 3-hydroxybenzoate
CID 24687453

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate?
The IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate (CID 7700545) is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate.
What is the SMILES notation for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate?
The canonical SMILES for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate is Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate?
The InChIKey is DVYLJRAATMDNAT-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H21NO4/c1-16-11-13-19(14-12-16)24-22(25)17(2)27-23(26)18-7-6-10-21(15-18)28-20-8-4-3-5-9-20/h3-15,17H,1-2H3,(H,24,25)/t17-/m1/s1.
What are the key properties of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate?
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate has a molecular weight of 375.42 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate is sourced from PubChem (CID 7700545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).