[1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-octoxyphenyl)benzoate

C33H38O5 — CID 19810151

IUPAC[1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-octoxyphenyl)benzoate
SMILESC=CCOc1ccc(C(=O)C(C)OC(=O)c2ccc(-c3ccc(OCCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C33H38O5/c1-4-6-7-8-9-10-24-37-31-19-15-27(16-20-31)26-11-13-29(14-12-26)33(35)38-25(3)32(34)28-17-21-30(22-18-28)36-23-5-2/h5,11-22,25H,2,4,6-10,23-24H2,1,3H3
InChIKeyMCYAPAQDJZZXBT-UHFFFAOYSA-N
MW514.66 g/mol
LogP8.09
Rot. Bonds16

About [1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-octoxyphenyl)benzoate

[1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-octoxyphenyl)benzoate (PubChem CID 19810151) has the molecular formula C33H38O5 and a molecular weight of 514.66 g/mol. Its IUPAC name is [1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-octoxyphenyl)benzoate
PubChem CID19810151
Molecular FormulaC33H38O5
Molecular Weight514.66 g/mol
Exact Mass514.27
IUPAC Name[1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-octoxyphenyl)benzoate
SMILESC=CCOc1ccc(C(=O)C(C)OC(=O)c2ccc(-c3ccc(OCCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C33H38O5/c1-4-6-7-8-9-10-24-37-31-19-15-27(16-20-31)26-11-13-29(14-12-26)33(35)38-25(3)32(34)28-17-21-30(22-18-28)36-23-5-2/h5,11-22,25H,2,4,6-10,23-24H2,1,3H3
InChIKeyMCYAPAQDJZZXBT-UHFFFAOYSA-N
XLogP8.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-octoxyphenyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-oxo-1-phenylpropan-2-yl) 4-prop-2-enoxybenzoate
CID 55569795
3-oxooctan-2-yl 4-(4-heptoxyphenyl)benzoate
CID 19810179
[4-(2-pentanoyloxypropanoyl)phenyl] 4-(4-octoxyphenyl)benzoate
CID 19810040
[1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-pentylcyclohexyl)benzoate
CID 19810146
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143005
1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate
CID 19742305
[4-[(2S)-1-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143009
[4-[1-(1-hexoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate
CID 102071878
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate
CID 19810078
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-octylphenyl)benzoate
CID 19810112
[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 101388005

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-octoxyphenyl)benzoate?
The IUPAC name of [1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-octoxyphenyl)benzoate (CID 19810151) is [1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-octoxyphenyl)benzoate.
What is the SMILES notation for [1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-octoxyphenyl)benzoate?
The canonical SMILES for [1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-octoxyphenyl)benzoate is C=CCOc1ccc(C(=O)C(C)OC(=O)c2ccc(-c3ccc(OCCCCCCCC)cc3)cc2)cc1.
What is the InChIKey of [1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-octoxyphenyl)benzoate?
The InChIKey is MCYAPAQDJZZXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O5/c1-4-6-7-8-9-10-24-37-31-19-15-27(16-20-31)26-11-13-29(14-12-26)33(35)38-25(3)32(34)28-17-21-30(22-18-28)36-23-5-2/h5,11-22,25H,2,4,6-10,23-24H2,1,3H3.
What are the key properties of [1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-octoxyphenyl)benzoate?
[1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-octoxyphenyl)benzoate has a molecular weight of 514.66 g/mol, XLogP of 8.09, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-octoxyphenyl)benzoate is sourced from PubChem (CID 19810151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).