[4-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)butyl]phenyl] prop-2-enoate

C21H22O3 — CID 126641752

IUPAC[4-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)butyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(CCCCOC2Cc3ccccc32)cc1
InChIInChI=1S/C21H22O3/c1-2-21(22)24-18-12-10-16(11-13-18)7-5-6-14-23-20-15-17-8-3-4-9-19(17)20/h2-4,8-13,20H,1,5-7,14-15H2
InChIKeyHVJOSHIGWJCENX-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.41
Rot. Bonds8

About [4-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)butyl]phenyl] prop-2-enoate

[4-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)butyl]phenyl] prop-2-enoate (PubChem CID 126641752) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is [4-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)butyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)butyl]phenyl] prop-2-enoate
PubChem CID126641752
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name[4-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)butyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(CCCCOC2Cc3ccccc32)cc1
InChIInChI=1S/C21H22O3/c1-2-21(22)24-18-12-10-16(11-13-18)7-5-6-14-23-20-15-17-8-3-4-9-19(17)20/h2-4,8-13,20H,1,5-7,14-15H2
InChIKeyHVJOSHIGWJCENX-UHFFFAOYSA-N
XLogP4.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [4-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)butyl]phenyl] prop-2-enoate with MolForge

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Related Compounds

7-[4-[(4-ethenylphenyl)methoxy]butoxy]bicyclo[4.2.0]octa-1,3,5-triene
CID 126641737
(4-butylphenyl) prop-2-enoate
CID 23635599
7-hexoxybicyclo[4.2.0]octa-1,3,5-triene
CID 122208722
[4-(4-octylphenyl)phenyl] prop-2-enoate
CID 20751952
[4-[2-[3,5-di(prop-2-enoyloxy)phenyl]ethyl]phenyl] prop-2-enoate
CID 126633239
[4-[2-[6-[2-(4-prop-2-enoyloxyphenyl)ethyl]naphthalen-2-yl]ethyl]phenyl] prop-2-enoate
CID 121370037
4-(4-phenylphenyl)butyl prop-2-enoate
CID 171768287
1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59386500
[4-[2-(4-propylphenyl)ethyl]phenyl] prop-2-enoate
CID 70189649
[4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate
CID 145128079
[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] but-2-enoate
CID 174951659
6-[4-(hydroxymethyl)phenyl]hexyl prop-2-enoate
CID 154679401

Frequently Asked Questions

What is the IUPAC name of [4-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)butyl]phenyl] prop-2-enoate?
The IUPAC name of [4-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)butyl]phenyl] prop-2-enoate (CID 126641752) is [4-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)butyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)butyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)butyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(CCCCOC2Cc3ccccc32)cc1.
What is the InChIKey of [4-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)butyl]phenyl] prop-2-enoate?
The InChIKey is HVJOSHIGWJCENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-2-21(22)24-18-12-10-16(11-13-18)7-5-6-14-23-20-15-17-8-3-4-9-19(17)20/h2-4,8-13,20H,1,5-7,14-15H2.
What are the key properties of [4-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)butyl]phenyl] prop-2-enoate?
[4-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)butyl]phenyl] prop-2-enoate has a molecular weight of 322.40 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)butyl]phenyl] prop-2-enoate is sourced from PubChem (CID 126641752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).