(E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid

C25H26O7 — CID 11568339

IUPAC(E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C25H26O7/c1-2-24(28)31-18-6-4-3-5-17-30-21-14-10-20(11-15-21)25(29)32-22-12-7-19(8-13-22)9-16-23(26)27/h2,7-16H,1,3-6,17-18H2,(H,26,27)/b16-9+
InChIKeyAUQJBIDXQJWTOH-CXUHLZMHSA-N
MW438.48 g/mol
LogP4.67
Rot. Bonds13

About (E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid

(E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid (PubChem CID 11568339) has the molecular formula C25H26O7 and a molecular weight of 438.48 g/mol. Its IUPAC name is (E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid
PubChem CID11568339
Molecular FormulaC25H26O7
Molecular Weight438.48 g/mol
Exact Mass438.17
IUPAC Name(E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C25H26O7/c1-2-24(28)31-18-6-4-3-5-17-30-21-14-10-20(11-15-21)25(29)32-22-12-7-19(8-13-22)9-16-23(26)27/h2,7-16H,1,3-6,17-18H2,(H,26,27)/b16-9+
InChIKeyAUQJBIDXQJWTOH-CXUHLZMHSA-N
XLogP4.67
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid 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

3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
CID 67554557
(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 11208514
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-[[(3R,3aR,6S,6aR)-3-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 90961992
[4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118528788
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(2-ethenoxyethoxy)benzoate
CID 15390036
[4-[4-(4-formyloxybenzoyl)oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 58898426

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid (CID 11568339) is (E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)O)cc2)cc1.
What is the InChIKey of (E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The InChIKey is AUQJBIDXQJWTOH-CXUHLZMHSA-N. The full InChI is InChI=1S/C25H26O7/c1-2-24(28)31-18-6-4-3-5-17-30-21-14-10-20(11-15-21)25(29)32-22-12-7-19(8-13-22)9-16-23(26)27/h2,7-16H,1,3-6,17-18H2,(H,26,27)/b16-9+.
What are the key properties of (E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
(E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid has a molecular weight of 438.48 g/mol, XLogP of 4.67, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 11568339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).