[3-[4-[2-[4-(3-buta-1,3-dien-2-yloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate

C28H34O7 — CID 58121998

IUPAC[3-[4-[2-[4-(3-buta-1,3-dien-2-yloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
SMILESC=CC(=C)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(=O)C=C)cc2)cc1
InChIInChI=1S/C28H34O7/c1-6-20(3)32-16-23(29)17-33-25-12-8-21(9-13-25)28(4,5)22-10-14-26(15-11-22)34-18-24(30)19-35-27(31)7-2/h6-15,23-24,29-30H,1-3,16-19H2,4-5H3
InChIKeyMUVDLMPVNQYPAF-UHFFFAOYSA-N
MW482.57 g/mol
LogP3.94
Rot. Bonds15

About [3-[4-[2-[4-(3-buta-1,3-dien-2-yloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate

[3-[4-[2-[4-(3-buta-1,3-dien-2-yloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate (PubChem CID 58121998) has the molecular formula C28H34O7 and a molecular weight of 482.57 g/mol. Its IUPAC name is [3-[4-[2-[4-(3-buta-1,3-dien-2-yloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[4-[2-[4-(3-buta-1,3-dien-2-yloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
PubChem CID58121998
Molecular FormulaC28H34O7
Molecular Weight482.57 g/mol
Exact Mass482.23
IUPAC Name[3-[4-[2-[4-(3-buta-1,3-dien-2-yloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
SMILESC=CC(=C)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(=O)C=C)cc2)cc1
InChIInChI=1S/C28H34O7/c1-6-20(3)32-16-23(29)17-33-25-12-8-21(9-13-25)28(4,5)22-10-14-26(15-11-22)34-18-24(30)19-35-27(31)7-2/h6-15,23-24,29-30H,1-3,16-19H2,4-5H3
InChIKeyMUVDLMPVNQYPAF-UHFFFAOYSA-N
XLogP3.94
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [3-[4-[2-[4-(3-buta-1,3-dien-2-yloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate 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-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 166781676
[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate;3-[3-(3-prop-2-enoyloxypropoxy)propoxy]propyl prop-2-enoate
CID 165050415
[3-[4-[2-[4-[3-(2-formylprop-2-enoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 135300925
[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate
CID 23045934
[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate
CID 177277168
[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[1-hydroxy-3-(propan-2-ylamino)propoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate
CID 167345216
(3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate
CID 176752228
[3-(4-fluorophenoxy)-2-hydroxypropyl] prop-2-enoate
CID 139559416
2-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[5-methyl-2-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] 1-O-(2-prop-2-enoyloxyethyl) 4-methylcyclohexane-1,2-dicarboxylate
CID 170238562
[1-[4-[2-[4-[2-(2-bromo-2-methylpropanoyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 2-bromo-2-methylpropanoate
CID 165161414
1-ethenoxy-3-[4-[2-[4-(3-ethenoxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 69463791
[2-hydroxy-3-[4-[2-[4-(4-methyl-3-oxopent-4-enoxy)phenyl]propan-2-yl]phenoxy]propyl] but-2-enoate
CID 69305186

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[4-(3-buta-1,3-dien-2-yloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate?
The IUPAC name of [3-[4-[2-[4-(3-buta-1,3-dien-2-yloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate (CID 58121998) is [3-[4-[2-[4-(3-buta-1,3-dien-2-yloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate.
What is the SMILES notation for [3-[4-[2-[4-(3-buta-1,3-dien-2-yloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate?
The canonical SMILES for [3-[4-[2-[4-(3-buta-1,3-dien-2-yloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate is C=CC(=C)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(=O)C=C)cc2)cc1.
What is the InChIKey of [3-[4-[2-[4-(3-buta-1,3-dien-2-yloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate?
The InChIKey is MUVDLMPVNQYPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O7/c1-6-20(3)32-16-23(29)17-33-25-12-8-21(9-13-25)28(4,5)22-10-14-26(15-11-22)34-18-24(30)19-35-27(31)7-2/h6-15,23-24,29-30H,1-3,16-19H2,4-5H3.
What are the key properties of [3-[4-[2-[4-(3-buta-1,3-dien-2-yloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate?
[3-[4-[2-[4-(3-buta-1,3-dien-2-yloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate has a molecular weight of 482.57 g/mol, XLogP of 3.94, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-[4-(3-buta-1,3-dien-2-yloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate is sourced from PubChem (CID 58121998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).