5-[4-[2-[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]phenyl]ethyl]phenoxy]pentyl prop-2-enoate

C36H38O6 — CID 134172173

IUPAC5-[4-[2-[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]phenyl]ethyl]phenoxy]pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCOc1ccc(CCc2ccc(C#Cc3ccc(OCCOC(=O)C=C)cc3)c(C)c2)cc1
InChIInChI=1S/C36H38O6/c1-4-35(37)41-24-8-6-7-23-39-33-19-13-29(14-20-33)9-10-31-12-18-32(28(3)27-31)17-11-30-15-21-34(22-16-30)40-25-26-42-36(38)5-2/h4-5,12-16,18-22,27H,1-2,6-10,23-26H2,3H3
InChIKeyIUENAHIXZPOMMP-UHFFFAOYSA-N
MW566.69 g/mol
LogP6.57
Rot. Bonds16

About 5-[4-[2-[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]phenyl]ethyl]phenoxy]pentyl prop-2-enoate

5-[4-[2-[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]phenyl]ethyl]phenoxy]pentyl prop-2-enoate (PubChem CID 134172173) has the molecular formula C36H38O6 and a molecular weight of 566.69 g/mol. Its IUPAC name is 5-[4-[2-[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]phenyl]ethyl]phenoxy]pentyl prop-2-enoate.

Molecular Properties

Compound Name5-[4-[2-[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]phenyl]ethyl]phenoxy]pentyl prop-2-enoate
PubChem CID134172173
Molecular FormulaC36H38O6
Molecular Weight566.69 g/mol
Exact Mass566.27
IUPAC Name5-[4-[2-[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]phenyl]ethyl]phenoxy]pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCOc1ccc(CCc2ccc(C#Cc3ccc(OCCOC(=O)C=C)cc3)c(C)c2)cc1
InChIInChI=1S/C36H38O6/c1-4-35(37)41-24-8-6-7-23-39-33-19-13-29(14-20-33)9-10-31-12-18-32(28(3)27-31)17-11-30-15-21-34(22-16-30)40-25-26-42-36(38)5-2/h4-5,12-16,18-22,27H,1-2,6-10,23-26H2,3H3
InChIKeyIUENAHIXZPOMMP-UHFFFAOYSA-N
XLogP6.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate
CID 59872048
3-[4-[2-[2-methyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]oxypropyl prop-2-enoate
CID 90231768
6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate
CID 20730901
2-[4-[2-[3-methyl-4-[2-[6-(2-prop-2-enoyloxyethyl)-3-pyridinyl]ethynyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate
CID 58721274
1,4-bis[2-(4-hexoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;1,4-bis[2-(4-octoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;4-[4-[2-[3-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate;4-[4-[2-[3-methyl-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate
CID 158296764
[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118423674
ethane;3-[4-[2-[3-ethyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl prop-2-enoate
CID 172595095
2-[4-[2-[4-[[3-methyl-4-[2-[2-methyl-4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]phenyl]methylsulfanyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate
CID 167346094
[3-chloro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-2-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate
CID 163219429
4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate
CID 59700398
[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-[2-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]ethynyl]-2-methylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 139409102

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]phenyl]ethyl]phenoxy]pentyl prop-2-enoate?
The IUPAC name of 5-[4-[2-[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]phenyl]ethyl]phenoxy]pentyl prop-2-enoate (CID 134172173) is 5-[4-[2-[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]phenyl]ethyl]phenoxy]pentyl prop-2-enoate.
What is the SMILES notation for 5-[4-[2-[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]phenyl]ethyl]phenoxy]pentyl prop-2-enoate?
The canonical SMILES for 5-[4-[2-[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]phenyl]ethyl]phenoxy]pentyl prop-2-enoate is C=CC(=O)OCCCCCOc1ccc(CCc2ccc(C#Cc3ccc(OCCOC(=O)C=C)cc3)c(C)c2)cc1.
What is the InChIKey of 5-[4-[2-[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]phenyl]ethyl]phenoxy]pentyl prop-2-enoate?
The InChIKey is IUENAHIXZPOMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O6/c1-4-35(37)41-24-8-6-7-23-39-33-19-13-29(14-20-33)9-10-31-12-18-32(28(3)27-31)17-11-30-15-21-34(22-16-30)40-25-26-42-36(38)5-2/h4-5,12-16,18-22,27H,1-2,6-10,23-26H2,3H3.
What are the key properties of 5-[4-[2-[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]phenyl]ethyl]phenoxy]pentyl prop-2-enoate?
5-[4-[2-[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]phenyl]ethyl]phenoxy]pentyl prop-2-enoate has a molecular weight of 566.69 g/mol, XLogP of 6.57, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]phenyl]ethyl]phenoxy]pentyl prop-2-enoate is sourced from PubChem (CID 134172173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).