[4-[3-(2,4-diacetyloxyphenyl)-1-hydroxyprop-2-enyl]-3-methoxyphenyl] dodecanoate

C32H42O8 — CID 139828424

IUPAC[4-[3-(2,4-diacetyloxyphenyl)-1-hydroxyprop-2-enyl]-3-methoxyphenyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(C(O)C=Cc2ccc(OC(C)=O)cc2OC(C)=O)c(OC)c1
InChIInChI=1S/C32H42O8/c1-5-6-7-8-9-10-11-12-13-14-32(36)40-27-18-19-28(31(22-27)37-4)29(35)20-16-25-15-17-26(38-23(2)33)21-30(25)39-24(3)34/h15-22,29,35H,5-14H2,1-4H3
InChIKeyWXNLGQLLYZVUOM-UHFFFAOYSA-N
MW554.68 g/mol
LogP7.12
Rot. Bonds17

About [4-[3-(2,4-diacetyloxyphenyl)-1-hydroxyprop-2-enyl]-3-methoxyphenyl] dodecanoate

[4-[3-(2,4-diacetyloxyphenyl)-1-hydroxyprop-2-enyl]-3-methoxyphenyl] dodecanoate (PubChem CID 139828424) has the molecular formula C32H42O8 and a molecular weight of 554.68 g/mol. Its IUPAC name is [4-[3-(2,4-diacetyloxyphenyl)-1-hydroxyprop-2-enyl]-3-methoxyphenyl] dodecanoate.

Molecular Properties

Compound Name[4-[3-(2,4-diacetyloxyphenyl)-1-hydroxyprop-2-enyl]-3-methoxyphenyl] dodecanoate
PubChem CID139828424
Molecular FormulaC32H42O8
Molecular Weight554.68 g/mol
Exact Mass554.29
IUPAC Name[4-[3-(2,4-diacetyloxyphenyl)-1-hydroxyprop-2-enyl]-3-methoxyphenyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(C(O)C=Cc2ccc(OC(C)=O)cc2OC(C)=O)c(OC)c1
InChIInChI=1S/C32H42O8/c1-5-6-7-8-9-10-11-12-13-14-32(36)40-27-18-19-28(31(22-27)37-4)29(35)20-16-25-15-17-26(38-23(2)33)21-30(25)39-24(3)34/h15-22,29,35H,5-14H2,1-4H3
InChIKeyWXNLGQLLYZVUOM-UHFFFAOYSA-N
XLogP7.12
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.68
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[3-(2,4-diacetyloxyphenyl)-1-hydroxyprop-2-enyl]-3-methoxyphenyl] dodecanoate 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

[2-[3-(2,4-dimethoxyphenyl)-1-hydroxyprop-2-enyl]-5-methoxyphenyl] dodecanoate
CID 139828632
[3-acetyloxy-4-[3-(2,4-dihydroxyphenyl)-1-hydroxyprop-2-enyl]phenyl] dodecanoate
CID 139828283
[4-[3-(2,4-diethoxyphenyl)-1-hydroxyprop-2-enyl]-3-methoxyphenyl] acetate
CID 139828284
[4-[3-[2,4-bis(phenylmethoxy)phenyl]-1-hydroxyprop-2-enyl]-3-phenylmethoxyphenyl] dodecanoate
CID 139828645
[3-dodecanoyloxy-4-[3-hydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-1-enyl]phenyl] dodecanoate
CID 139828437
[3-acetyloxy-4-[3-(2-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxyprop-1-enyl]phenyl] acetate
CID 139828502
3-(2,4-diethoxyphenyl)-1-(4-ethoxy-2-methoxyphenyl)prop-2-en-1-ol
CID 139828173
[4-[3-(2-acetyloxy-4-hydroxyphenyl)-1-hydroxyprop-2-enyl]-3-phenylmethoxyphenyl] acetate
CID 139828158
(4-methoxy-2-nonanoyloxyphenyl) nonanoate
CID 140675759
(3,4-dimethylphenyl) octanoate
CID 91711444
[3-dodecanoyloxy-4-[3-(4-methoxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate
CID 139826514
(7-methoxynaphthalen-2-yl) hexanoate
CID 60592520

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2,4-diacetyloxyphenyl)-1-hydroxyprop-2-enyl]-3-methoxyphenyl] dodecanoate?
The IUPAC name of [4-[3-(2,4-diacetyloxyphenyl)-1-hydroxyprop-2-enyl]-3-methoxyphenyl] dodecanoate (CID 139828424) is [4-[3-(2,4-diacetyloxyphenyl)-1-hydroxyprop-2-enyl]-3-methoxyphenyl] dodecanoate.
What is the SMILES notation for [4-[3-(2,4-diacetyloxyphenyl)-1-hydroxyprop-2-enyl]-3-methoxyphenyl] dodecanoate?
The canonical SMILES for [4-[3-(2,4-diacetyloxyphenyl)-1-hydroxyprop-2-enyl]-3-methoxyphenyl] dodecanoate is CCCCCCCCCCCC(=O)Oc1ccc(C(O)C=Cc2ccc(OC(C)=O)cc2OC(C)=O)c(OC)c1.
What is the InChIKey of [4-[3-(2,4-diacetyloxyphenyl)-1-hydroxyprop-2-enyl]-3-methoxyphenyl] dodecanoate?
The InChIKey is WXNLGQLLYZVUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O8/c1-5-6-7-8-9-10-11-12-13-14-32(36)40-27-18-19-28(31(22-27)37-4)29(35)20-16-25-15-17-26(38-23(2)33)21-30(25)39-24(3)34/h15-22,29,35H,5-14H2,1-4H3.
What are the key properties of [4-[3-(2,4-diacetyloxyphenyl)-1-hydroxyprop-2-enyl]-3-methoxyphenyl] dodecanoate?
[4-[3-(2,4-diacetyloxyphenyl)-1-hydroxyprop-2-enyl]-3-methoxyphenyl] dodecanoate has a molecular weight of 554.68 g/mol, XLogP of 7.12, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2,4-diacetyloxyphenyl)-1-hydroxyprop-2-enyl]-3-methoxyphenyl] dodecanoate is sourced from PubChem (CID 139828424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).