[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-phenoxybutanoate

C23H27NO5 — CID 46810368

IUPAC[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-phenoxybutanoate
SMILESCC(C)C(=O)Nc1ccc(C(=O)C(C)OC(=O)CCCOc2ccccc2)cc1
InChIInChI=1S/C23H27NO5/c1-16(2)23(27)24-19-13-11-18(12-14-19)22(26)17(3)29-21(25)10-7-15-28-20-8-5-4-6-9-20/h4-6,8-9,11-14,16-17H,7,10,15H2,1-3H3,(H,24,27)
InChIKeyUNHPCKCPABDBKU-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.25
Rot. Bonds10

About [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-phenoxybutanoate

[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-phenoxybutanoate (PubChem CID 46810368) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-phenoxybutanoate.

Molecular Properties

Compound Name[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-phenoxybutanoate
PubChem CID46810368
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-phenoxybutanoate
SMILESCC(C)C(=O)Nc1ccc(C(=O)C(C)OC(=O)CCCOc2ccccc2)cc1
InChIInChI=1S/C23H27NO5/c1-16(2)23(27)24-19-13-11-18(12-14-19)22(26)17(3)29-21(25)10-7-15-28-20-8-5-4-6-9-20/h4-6,8-9,11-14,16-17H,7,10,15H2,1-3H3,(H,24,27)
InChIKeyUNHPCKCPABDBKU-UHFFFAOYSA-N
XLogP4.25
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7185654
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7729395
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
CID 55366461
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 55316402
[(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 9455625
[(2S)-1-anilino-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139840
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147732
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139859
(1-oxo-1-phenylpropan-2-yl) 5-(4-fluoroanilino)-5-oxopentanoate
CID 2900218
[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
CID 40747138
(1-oxo-1-phenylpropan-2-yl) 3-(4-ethoxyphenoxy)propanoate
CID 55317467
propan-2-yl 4-phenoxybutanoate
CID 71627864

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-phenoxybutanoate?
The IUPAC name of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-phenoxybutanoate (CID 46810368) is [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-phenoxybutanoate.
What is the SMILES notation for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-phenoxybutanoate?
The canonical SMILES for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-phenoxybutanoate is CC(C)C(=O)Nc1ccc(C(=O)C(C)OC(=O)CCCOc2ccccc2)cc1.
What is the InChIKey of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-phenoxybutanoate?
The InChIKey is UNHPCKCPABDBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-16(2)23(27)24-19-13-11-18(12-14-19)22(26)17(3)29-21(25)10-7-15-28-20-8-5-4-6-9-20/h4-6,8-9,11-14,16-17H,7,10,15H2,1-3H3,(H,24,27).
What are the key properties of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-phenoxybutanoate?
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-phenoxybutanoate has a molecular weight of 397.47 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-phenoxybutanoate is sourced from PubChem (CID 46810368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).