[2-acetyloxy-4-[1-(decylamino)-1-oxopropan-2-yl]phenyl] acetate

C23H35NO5 — CID 139641573

IUPAC[2-acetyloxy-4-[1-(decylamino)-1-oxopropan-2-yl]phenyl] acetate
SMILESCCCCCCCCCCNC(=O)C(C)c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C23H35NO5/c1-5-6-7-8-9-10-11-12-15-24-23(27)17(2)20-13-14-21(28-18(3)25)22(16-20)29-19(4)26/h13-14,16-17H,5-12,15H2,1-4H3,(H,24,27)
InChIKeyLAWFPVWBHHSODQ-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.90
Rot. Bonds13

About [2-acetyloxy-4-[1-(decylamino)-1-oxopropan-2-yl]phenyl] acetate

[2-acetyloxy-4-[1-(decylamino)-1-oxopropan-2-yl]phenyl] acetate (PubChem CID 139641573) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is [2-acetyloxy-4-[1-(decylamino)-1-oxopropan-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[1-(decylamino)-1-oxopropan-2-yl]phenyl] acetate
PubChem CID139641573
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Name[2-acetyloxy-4-[1-(decylamino)-1-oxopropan-2-yl]phenyl] acetate
SMILESCCCCCCCCCCNC(=O)C(C)c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C23H35NO5/c1-5-6-7-8-9-10-11-12-15-24-23(27)17(2)20-13-14-21(28-18(3)25)22(16-20)29-19(4)26/h13-14,16-17H,5-12,15H2,1-4H3,(H,24,27)
InChIKeyLAWFPVWBHHSODQ-UHFFFAOYSA-N
XLogP4.90
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-acetyloxy-4-[1-(octylamino)-1-oxopropan-2-yl]phenyl] acetate
CID 139641581
[2-acetyloxy-4-(octylcarbamoyl)phenyl] acetate
CID 14096949
2-(3,4-dihydroxyphenyl)-N-octylpropanamide
CID 139641564
2-(3,4-dihydroxyphenyl)-N-hexylpropanamide
CID 67829900
2-(3-bromophenyl)-N-hexylpropanamide
CID 176514304
[2-acetyloxy-4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]phenyl] acetate
CID 139641569
[2-acetyloxy-4-[(octanoylamino)methyl]phenyl] acetate
CID 163214286
N-butyl-2-(3,4-dimethoxyphenyl)-3-methylbutanamide
CID 110300926
N-butyl-2-phenylpropanamide
CID 101453557
2-methyl-2-[4-[1-oxo-1-(pentylamino)propan-2-yl]phenoxy]propanoic acid
CID 67636991
[2-acetyloxy-4-(1-amino-1-oxobutan-2-yl)phenyl] acetate
CID 139641545
[4-(2-acetamido-1-acetyloxyethyl)-2-acetyloxyphenyl] acetate
CID 539820

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[1-(decylamino)-1-oxopropan-2-yl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[1-(decylamino)-1-oxopropan-2-yl]phenyl] acetate (CID 139641573) is [2-acetyloxy-4-[1-(decylamino)-1-oxopropan-2-yl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[1-(decylamino)-1-oxopropan-2-yl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[1-(decylamino)-1-oxopropan-2-yl]phenyl] acetate is CCCCCCCCCCNC(=O)C(C)c1ccc(OC(C)=O)c(OC(C)=O)c1.
What is the InChIKey of [2-acetyloxy-4-[1-(decylamino)-1-oxopropan-2-yl]phenyl] acetate?
The InChIKey is LAWFPVWBHHSODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO5/c1-5-6-7-8-9-10-11-12-15-24-23(27)17(2)20-13-14-21(28-18(3)25)22(16-20)29-19(4)26/h13-14,16-17H,5-12,15H2,1-4H3,(H,24,27).
What are the key properties of [2-acetyloxy-4-[1-(decylamino)-1-oxopropan-2-yl]phenyl] acetate?
[2-acetyloxy-4-[1-(decylamino)-1-oxopropan-2-yl]phenyl] acetate has a molecular weight of 405.54 g/mol, XLogP of 4.90, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[1-(decylamino)-1-oxopropan-2-yl]phenyl] acetate is sourced from PubChem (CID 139641573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).