[2-acetyloxy-4-(octylcarbamoyl)phenyl] acetate

C19H27NO5 — CID 14096949

IUPAC[2-acetyloxy-4-(octylcarbamoyl)phenyl] acetate
SMILESCCCCCCCCNC(=O)c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C19H27NO5/c1-4-5-6-7-8-9-12-20-19(23)16-10-11-17(24-14(2)21)18(13-16)25-15(3)22/h10-11,13H,4-9,12H2,1-3H3,(H,20,23)
InChIKeyVUFKBUQEGRHIAD-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.63
Rot. Bonds10

About [2-acetyloxy-4-(octylcarbamoyl)phenyl] acetate

[2-acetyloxy-4-(octylcarbamoyl)phenyl] acetate (PubChem CID 14096949) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is [2-acetyloxy-4-(octylcarbamoyl)phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-(octylcarbamoyl)phenyl] acetate
PubChem CID14096949
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name[2-acetyloxy-4-(octylcarbamoyl)phenyl] acetate
SMILESCCCCCCCCNC(=O)c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C19H27NO5/c1-4-5-6-7-8-9-12-20-19(23)16-10-11-17(24-14(2)21)18(13-16)25-15(3)22/h10-11,13H,4-9,12H2,1-3H3,(H,20,23)
InChIKeyVUFKBUQEGRHIAD-UHFFFAOYSA-N
XLogP3.63
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.63
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

3,4-dimethoxy-N-octadecylbenzamide
CID 20530777
[4-(pentylcarbamoyl)phenyl] acetate
CID 3357255
3-amino-4-ethoxy-N-hexylbenzamide
CID 61112297
2-[(3,4-diacetyloxybenzoyl)-[4-[(3,4-diacetyloxybenzoyl)amino]butyl]amino]acetic acid
CID 11767085
2-heptadecoxy-1-N,4-N-di(pentacosyl)benzene-1,4-dicarboxamide
CID 101293119
1-N,4-N-di(henicosyl)-2-hexoxybenzene-1,4-dicarboxamide
CID 101292840
2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide
CID 101292937
1-N,4-N-di(octacosyl)-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293047
2-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide
CID 101292833
N-hexyl-4-hydroxy-3-methoxybenzamide
CID 177108145
2-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide
CID 101292977
[3-(pentylcarbamoyl)phenyl] acetate
CID 89122347

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-(octylcarbamoyl)phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-(octylcarbamoyl)phenyl] acetate (CID 14096949) is [2-acetyloxy-4-(octylcarbamoyl)phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-(octylcarbamoyl)phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-(octylcarbamoyl)phenyl] acetate is CCCCCCCCNC(=O)c1ccc(OC(C)=O)c(OC(C)=O)c1.
What is the InChIKey of [2-acetyloxy-4-(octylcarbamoyl)phenyl] acetate?
The InChIKey is VUFKBUQEGRHIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-4-5-6-7-8-9-12-20-19(23)16-10-11-17(24-14(2)21)18(13-16)25-15(3)22/h10-11,13H,4-9,12H2,1-3H3,(H,20,23).
What are the key properties of [2-acetyloxy-4-(octylcarbamoyl)phenyl] acetate?
[2-acetyloxy-4-(octylcarbamoyl)phenyl] acetate has a molecular weight of 349.43 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-(octylcarbamoyl)phenyl] acetate is sourced from PubChem (CID 14096949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).