3-[4-(4-octan-2-yloxyphenyl)phenoxy]propyl prop-2-enoate

C26H34O4 — CID 20566704

IUPAC3-[4-(4-octan-2-yloxyphenyl)phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(-c2ccc(OC(C)CCCCCC)cc2)cc1
InChIInChI=1S/C26H34O4/c1-4-6-7-8-10-21(3)30-25-17-13-23(14-18-25)22-11-15-24(16-12-22)28-19-9-20-29-26(27)5-2/h5,11-18,21H,2,4,6-10,19-20H2,1,3H3
InChIKeyUCZQZESXZZTIOB-UHFFFAOYSA-N
MW410.55 g/mol
LogP6.59
Rot. Bonds14

About 3-[4-(4-octan-2-yloxyphenyl)phenoxy]propyl prop-2-enoate

3-[4-(4-octan-2-yloxyphenyl)phenoxy]propyl prop-2-enoate (PubChem CID 20566704) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is 3-[4-(4-octan-2-yloxyphenyl)phenoxy]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[4-(4-octan-2-yloxyphenyl)phenoxy]propyl prop-2-enoate
PubChem CID20566704
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name3-[4-(4-octan-2-yloxyphenyl)phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(-c2ccc(OC(C)CCCCCC)cc2)cc1
InChIInChI=1S/C26H34O4/c1-4-6-7-8-10-21(3)30-25-17-13-23(14-18-25)22-11-15-24(16-12-22)28-19-9-20-29-26(27)5-2/h5,11-18,21H,2,4,6-10,19-20H2,1,3H3
InChIKeyUCZQZESXZZTIOB-UHFFFAOYSA-N
XLogP6.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-(4-octan-2-yloxyphenyl)phenoxy]propyl 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-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
[4-[4-(3-propanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137825
[4-[4-(3-octanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137827
1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
CID 139721951
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
CID 122382243
(4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate
CID 70438933
[4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate
CID 54149036
3-[4-(4-hydroxyphenyl)phenoxy]propyl prop-2-enoate
CID 144554090
dodecyl prop-2-enoate;3-[4-[hydroperoxy-[4-[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]phenyl]methyl]phenoxy]propyl prop-2-enoate
CID 158543500
4-(4-octan-2-yloxyphenyl)phenol
CID 14419509

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-octan-2-yloxyphenyl)phenoxy]propyl prop-2-enoate?
The IUPAC name of 3-[4-(4-octan-2-yloxyphenyl)phenoxy]propyl prop-2-enoate (CID 20566704) is 3-[4-(4-octan-2-yloxyphenyl)phenoxy]propyl prop-2-enoate.
What is the SMILES notation for 3-[4-(4-octan-2-yloxyphenyl)phenoxy]propyl prop-2-enoate?
The canonical SMILES for 3-[4-(4-octan-2-yloxyphenyl)phenoxy]propyl prop-2-enoate is C=CC(=O)OCCCOc1ccc(-c2ccc(OC(C)CCCCCC)cc2)cc1.
What is the InChIKey of 3-[4-(4-octan-2-yloxyphenyl)phenoxy]propyl prop-2-enoate?
The InChIKey is UCZQZESXZZTIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4/c1-4-6-7-8-10-21(3)30-25-17-13-23(14-18-25)22-11-15-24(16-12-22)28-19-9-20-29-26(27)5-2/h5,11-18,21H,2,4,6-10,19-20H2,1,3H3.
What are the key properties of 3-[4-(4-octan-2-yloxyphenyl)phenoxy]propyl prop-2-enoate?
3-[4-(4-octan-2-yloxyphenyl)phenoxy]propyl prop-2-enoate has a molecular weight of 410.55 g/mol, XLogP of 6.59, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-octan-2-yloxyphenyl)phenoxy]propyl prop-2-enoate is sourced from PubChem (CID 20566704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).