[4-(4-octylphenyl)phenyl] prop-2-enoate

C23H28O2 — CID 20751952

IUPAC[4-(4-octylphenyl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(CCCCCCCC)cc2)cc1
InChIInChI=1S/C23H28O2/c1-3-5-6-7-8-9-10-19-11-13-20(14-12-19)21-15-17-22(18-16-21)25-23(24)4-2/h4,11-18H,2-3,5-10H2,1H3
InChIKeyGPNNRRHYJGDDNJ-UHFFFAOYSA-N
MW336.48 g/mol
LogP6.35
Rot. Bonds10

About [4-(4-octylphenyl)phenyl] prop-2-enoate

[4-(4-octylphenyl)phenyl] prop-2-enoate (PubChem CID 20751952) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is [4-(4-octylphenyl)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-(4-octylphenyl)phenyl] prop-2-enoate
PubChem CID20751952
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name[4-(4-octylphenyl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(CCCCCCCC)cc2)cc1
InChIInChI=1S/C23H28O2/c1-3-5-6-7-8-9-10-19-11-13-20(14-12-19)21-15-17-22(18-16-21)25-23(24)4-2/h4,11-18H,2-3,5-10H2,1H3
InChIKeyGPNNRRHYJGDDNJ-UHFFFAOYSA-N
XLogP6.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

(4-butylphenyl) prop-2-enoate
CID 23635599
[4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate
CID 145128079
bis[4-(4-dodecylphenyl)phenyl] carbonate
CID 141076515
[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
CID 122382243
[4-(4-nonylphenyl)phenyl] hydrogen carbonate
CID 67830948
[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 159911565
[4-[2-(4-propylphenyl)ethyl]phenyl] prop-2-enoate
CID 70189649
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-hexadecoxyphenyl) prop-2-enoate
CID 141237346
(4-hexoxyphenyl) prop-2-enoate
CID 71357716
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
(4-decylphenyl) acetate
CID 57064765

Frequently Asked Questions

What is the IUPAC name of [4-(4-octylphenyl)phenyl] prop-2-enoate?
The IUPAC name of [4-(4-octylphenyl)phenyl] prop-2-enoate (CID 20751952) is [4-(4-octylphenyl)phenyl] prop-2-enoate.
What is the SMILES notation for [4-(4-octylphenyl)phenyl] prop-2-enoate?
The canonical SMILES for [4-(4-octylphenyl)phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc(CCCCCCCC)cc2)cc1.
What is the InChIKey of [4-(4-octylphenyl)phenyl] prop-2-enoate?
The InChIKey is GPNNRRHYJGDDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O2/c1-3-5-6-7-8-9-10-19-11-13-20(14-12-19)21-15-17-22(18-16-21)25-23(24)4-2/h4,11-18H,2-3,5-10H2,1H3.
What are the key properties of [4-(4-octylphenyl)phenyl] prop-2-enoate?
[4-(4-octylphenyl)phenyl] prop-2-enoate has a molecular weight of 336.48 g/mol, XLogP of 6.35, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octylphenyl)phenyl] prop-2-enoate is sourced from PubChem (CID 20751952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).