[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate

C21H24ClNO4 — CID 7846125

IUPAC[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
SMILESCc1cc(C)c(NC(=O)[C@H](C)OC(=O)COc2ccc(Cl)c(C)c2)c(C)c1
InChIInChI=1S/C21H24ClNO4/c1-12-8-14(3)20(15(4)9-12)23-21(25)16(5)27-19(24)11-26-17-6-7-18(22)13(2)10-17/h6-10,16H,11H2,1-5H3,(H,23,25)/t16-/m0/s1
InChIKeyQNBDCBPSZWMFII-INIZCTEOSA-N
MW389.88 g/mol
LogP4.52
Rot. Bonds6

About [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate

[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate (PubChem CID 7846125) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
PubChem CID7846125
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Name[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
SMILESCc1cc(C)c(NC(=O)[C@H](C)OC(=O)COc2ccc(Cl)c(C)c2)c(C)c1
InChIInChI=1S/C21H24ClNO4/c1-12-8-14(3)20(15(4)9-12)23-21(25)16(5)27-19(24)11-26-17-6-7-18(22)13(2)10-17/h6-10,16H,11H2,1-5H3,(H,23,25)/t16-/m0/s1
InChIKeyQNBDCBPSZWMFII-INIZCTEOSA-N
XLogP4.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate with MolForge

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Related Compounds

[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 44637587
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 55418976
(2R)-2-(4-chloro-3-methylphenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 7794811
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846078
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 7764705
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846081
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846020
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 9273672
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997778
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846079
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846065
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 7709524

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate?
The IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate (CID 7846125) is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate?
The canonical SMILES for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate is Cc1cc(C)c(NC(=O)[C@H](C)OC(=O)COc2ccc(Cl)c(C)c2)c(C)c1.
What is the InChIKey of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate?
The InChIKey is QNBDCBPSZWMFII-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-12-8-14(3)20(15(4)9-12)23-21(25)16(5)27-19(24)11-26-17-6-7-18(22)13(2)10-17/h6-10,16H,11H2,1-5H3,(H,23,25)/t16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate?
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate has a molecular weight of 389.88 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate is sourced from PubChem (CID 7846125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).