[3-[4-[2-(4-pentylphenyl)ethynyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate

C28H30O5 — CID 122417131

IUPAC[3-[4-[2-(4-pentylphenyl)ethynyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(COc1ccc(C#Cc2ccc(CCCCC)cc2)cc1)OC(=O)C=C
InChIInChI=1S/C28H30O5/c1-4-7-8-9-22-10-12-23(13-11-22)14-15-24-16-18-25(19-17-24)31-20-26(33-28(30)6-3)21-32-27(29)5-2/h5-6,10-13,16-19,26H,2-4,7-9,20-21H2,1H3
InChIKeyVKRDPGFRNGSULH-UHFFFAOYSA-N
MW446.54 g/mol
LogP5.02
Rot. Bonds12

About [3-[4-[2-(4-pentylphenyl)ethynyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate

[3-[4-[2-(4-pentylphenyl)ethynyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate (PubChem CID 122417131) has the molecular formula C28H30O5 and a molecular weight of 446.54 g/mol. Its IUPAC name is [3-[4-[2-(4-pentylphenyl)ethynyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[4-[2-(4-pentylphenyl)ethynyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
PubChem CID122417131
Molecular FormulaC28H30O5
Molecular Weight446.54 g/mol
Exact Mass446.21
IUPAC Name[3-[4-[2-(4-pentylphenyl)ethynyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(COc1ccc(C#Cc2ccc(CCCCC)cc2)cc1)OC(=O)C=C
InChIInChI=1S/C28H30O5/c1-4-7-8-9-22-10-12-23(13-11-22)14-15-24-16-18-25(19-17-24)31-20-26(33-28(30)6-3)21-32-27(29)5-2/h5-6,10-13,16-19,26H,2-4,7-9,20-21H2,1H3
InChIKeyVKRDPGFRNGSULH-UHFFFAOYSA-N
XLogP5.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate
CID 145128079
[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 59739137
4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid
CID 122419882
2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 100992588
1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene
CID 70371623
4-[3-(4-methoxyphenoxy)-2-prop-2-enoyloxypropoxy]butyl prop-2-enoate
CID 145123352
1,3-bis(4-hydroxyphenoxy)propan-2-yl prop-2-enoate
CID 58280736
2-prop-2-enoyloxyheptyl prop-2-enoate
CID 123616440
[3,6,11-tris[2-(4-hexylphenyl)ethynyl]-7,10-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]triphenylen-2-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 132609380
(4-butylphenyl) prop-2-enoate
CID 23635599
1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
CID 19424967
[4-(4-octylphenyl)phenyl] prop-2-enoate
CID 20751952

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-(4-pentylphenyl)ethynyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate?
The IUPAC name of [3-[4-[2-(4-pentylphenyl)ethynyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate (CID 122417131) is [3-[4-[2-(4-pentylphenyl)ethynyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate.
What is the SMILES notation for [3-[4-[2-(4-pentylphenyl)ethynyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate?
The canonical SMILES for [3-[4-[2-(4-pentylphenyl)ethynyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate is C=CC(=O)OCC(COc1ccc(C#Cc2ccc(CCCCC)cc2)cc1)OC(=O)C=C.
What is the InChIKey of [3-[4-[2-(4-pentylphenyl)ethynyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate?
The InChIKey is VKRDPGFRNGSULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O5/c1-4-7-8-9-22-10-12-23(13-11-22)14-15-24-16-18-25(19-17-24)31-20-26(33-28(30)6-3)21-32-27(29)5-2/h5-6,10-13,16-19,26H,2-4,7-9,20-21H2,1H3.
What are the key properties of [3-[4-[2-(4-pentylphenyl)ethynyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate?
[3-[4-[2-(4-pentylphenyl)ethynyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate has a molecular weight of 446.54 g/mol, XLogP of 5.02, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-(4-pentylphenyl)ethynyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate is sourced from PubChem (CID 122417131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).