7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate

C42H46O6 — CID 59872048

IUPAC7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCOC(=O)C=C)cc3)c(CC)c2)cc1
InChIInChI=1S/C42H46O6/c1-4-37-33-36(16-15-34-19-25-39(26-20-34)45-29-11-8-7-9-12-31-47-41(43)5-2)18-24-38(37)23-17-35-21-27-40(28-22-35)46-30-13-10-14-32-48-42(44)6-3/h5-6,18-22,24-28,33H,2-4,7-14,29-32H2,1H3
InChIKeyAWJZEVJYVHILCB-UHFFFAOYSA-N
MW646.82 g/mol
LogP8.39
Rot. Bonds19

About 7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate

7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate (PubChem CID 59872048) has the molecular formula C42H46O6 and a molecular weight of 646.82 g/mol. Its IUPAC name is 7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate.

Molecular Properties

Compound Name7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate
PubChem CID59872048
Molecular FormulaC42H46O6
Molecular Weight646.82 g/mol
Exact Mass646.33
IUPAC Name7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCOC(=O)C=C)cc3)c(CC)c2)cc1
InChIInChI=1S/C42H46O6/c1-4-37-33-36(16-15-34-19-25-39(26-20-34)45-29-11-8-7-9-12-31-47-41(43)5-2)18-24-38(37)23-17-35-21-27-40(28-22-35)46-30-13-10-14-32-48-42(44)6-3/h5-6,18-22,24-28,33H,2-4,7-14,29-32H2,1H3
InChIKeyAWJZEVJYVHILCB-UHFFFAOYSA-N
XLogP8.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.82
LogP ≤ 58.39
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

ethane;3-[4-[2-[3-ethyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl prop-2-enoate
CID 172595095
6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate
CID 20730901
5-[4-[2-[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]phenyl]ethyl]phenoxy]pentyl prop-2-enoate
CID 134172173
4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate
CID 59700398
pentyl 2,5-bis[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]benzoate
CID 171488376
6-[4-[2-[5-[2-(3,4-dicyanophenyl)ethynyl]thiophen-2-yl]ethynyl]phenoxy]hexyl prop-2-enoate
CID 58721176
6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 134215117
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
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
4-[6-[2-(4-isothiocyanatophenyl)ethynyl]naphthalen-2-yl]oxybutyl prop-2-enoate
CID 176592328
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
[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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate?
The IUPAC name of 7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate (CID 59872048) is 7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate.
What is the SMILES notation for 7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate?
The canonical SMILES for 7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate is C=CC(=O)OCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCOC(=O)C=C)cc3)c(CC)c2)cc1.
What is the InChIKey of 7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate?
The InChIKey is AWJZEVJYVHILCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46O6/c1-4-37-33-36(16-15-34-19-25-39(26-20-34)45-29-11-8-7-9-12-31-47-41(43)5-2)18-24-38(37)23-17-35-21-27-40(28-22-35)46-30-13-10-14-32-48-42(44)6-3/h5-6,18-22,24-28,33H,2-4,7-14,29-32H2,1H3.
What are the key properties of 7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate?
7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate has a molecular weight of 646.82 g/mol, XLogP of 8.39, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate is sourced from PubChem (CID 59872048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).