[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate

C26H33NO7 — CID 16503892

IUPAC[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OC(C)C(=O)Nc2cc(OC)ccc2OC)cc1
InChIInChI=1S/C26H33NO7/c1-5-6-7-16-33-20-10-8-19(9-11-20)23(28)13-15-25(29)34-18(2)26(30)27-22-17-21(31-3)12-14-24(22)32-4/h8-12,14,17-18H,5-7,13,15-16H2,1-4H3,(H,27,30)
InChIKeyZMPLOKMCSKAUJY-UHFFFAOYSA-N
MW471.55 g/mol
LogP4.81
Rot. Bonds14

About [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate

[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate (PubChem CID 16503892) has the molecular formula C26H33NO7 and a molecular weight of 471.55 g/mol. Its IUPAC name is [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate.

Molecular Properties

Compound Name[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate
PubChem CID16503892
Molecular FormulaC26H33NO7
Molecular Weight471.55 g/mol
Exact Mass471.23
IUPAC Name[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OC(C)C(=O)Nc2cc(OC)ccc2OC)cc1
InChIInChI=1S/C26H33NO7/c1-5-6-7-16-33-20-10-8-19(9-11-20)23(28)13-15-25(29)34-18(2)26(30)27-22-17-21(31-3)12-14-24(22)32-4/h8-12,14,17-18H,5-7,13,15-16H2,1-4H3,(H,27,30)
InChIKeyZMPLOKMCSKAUJY-UHFFFAOYSA-N
XLogP4.81
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-ethoxyphenoxy)propanoate
CID 46789638
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 46622273
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
CID 7147098
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
CID 55419105
N-(2,4-dimethoxyphenyl)-4-oxo-4-(4-pentoxyphenyl)butanamide
CID 18269206
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147758
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 46790872
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736404
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736406
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 18279458
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 7189737
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 8740916

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The IUPAC name of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate (CID 16503892) is [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate.
What is the SMILES notation for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The canonical SMILES for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate is CCCCCOc1ccc(C(=O)CCC(=O)OC(C)C(=O)Nc2cc(OC)ccc2OC)cc1.
What is the InChIKey of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The InChIKey is ZMPLOKMCSKAUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO7/c1-5-6-7-16-33-20-10-8-19(9-11-20)23(28)13-15-25(29)34-18(2)26(30)27-22-17-21(31-3)12-14-24(22)32-4/h8-12,14,17-18H,5-7,13,15-16H2,1-4H3,(H,27,30).
What are the key properties of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate has a molecular weight of 471.55 g/mol, XLogP of 4.81, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate is sourced from PubChem (CID 16503892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).