[4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate

C23H24O2 — CID 145128079

IUPAC[4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C#Cc2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C23H24O2/c1-3-5-6-7-8-19-9-11-20(12-10-19)13-14-21-15-17-22(18-16-21)25-23(24)4-2/h4,9-12,15-18H,2-3,5-8H2,1H3
InChIKeyJGXGCZBXYDWDHE-UHFFFAOYSA-N
MW332.44 g/mol
LogP5.30
Rot. Bonds7

About [4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate

[4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate (PubChem CID 145128079) has the molecular formula C23H24O2 and a molecular weight of 332.44 g/mol. Its IUPAC name is [4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate
PubChem CID145128079
Molecular FormulaC23H24O2
Molecular Weight332.44 g/mol
Exact Mass332.18
IUPAC Name[4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C#Cc2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C23H24O2/c1-3-5-6-7-8-19-9-11-20(12-10-19)13-14-21-15-17-22(18-16-21)25-23(24)4-2/h4,9-12,15-18H,2-3,5-8H2,1H3
InChIKeyJGXGCZBXYDWDHE-UHFFFAOYSA-N
XLogP5.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.44
LogP ≤ 55.30
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(4-octylphenyl)phenyl] prop-2-enoate
CID 20751952
(4-butylphenyl) prop-2-enoate
CID 23635599
(4-propylphenyl) 4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]benzoate
CID 58987380
molecular iodine;[4-[2-(4-pentylphenyl)ethynyl]phenyl] prop-2-enoate;[4-(4-propylcyclohexyl)phenyl] prop-2-enoate
CID 161378035
[3-[4-[2-(4-pentylphenyl)ethynyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 122417131
1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene
CID 70371623
(4-hexadecoxyphenyl) prop-2-enoate
CID 141237346
(4-hexoxyphenyl) prop-2-enoate
CID 71357716
[4-[2-(4-propylphenyl)ethyl]phenyl] prop-2-enoate
CID 70189649
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-heptylbenzoate
CID 67827261
2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 100992588

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate?
The IUPAC name of [4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate (CID 145128079) is [4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(C#Cc2ccc(CCCCCC)cc2)cc1.
What is the InChIKey of [4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate?
The InChIKey is JGXGCZBXYDWDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O2/c1-3-5-6-7-8-19-9-11-20(12-10-19)13-14-21-15-17-22(18-16-21)25-23(24)4-2/h4,9-12,15-18H,2-3,5-8H2,1H3.
What are the key properties of [4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate?
[4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate has a molecular weight of 332.44 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate is sourced from PubChem (CID 145128079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).