ethane;3-[4-[2-[3-ethyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl prop-2-enoate

C38H40O6 — CID 172595095

IUPACethane;3-[4-[2-[3-ethyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCOC(=O)C=C)cc3)c(CC)c2)cc1.CC
InChIInChI=1S/C36H34O6.C2H6/c1-4-31-27-30(10-9-28-13-19-33(20-14-28)39-23-7-25-41-35(37)5-2)12-18-32(31)17-11-29-15-21-34(22-16-29)40-24-8-26-42-36(38)6-3;1-2/h5-6,12-16,18-22,27H,2-4,7-8,23-26H2,1H3;1-2H3
InChIKeySGACXVNAEPRCNS-UHFFFAOYSA-N
MW592.73 g/mol
LogP7.07
Rot. Bonds13

About ethane;3-[4-[2-[3-ethyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl prop-2-enoate

ethane;3-[4-[2-[3-ethyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl prop-2-enoate (PubChem CID 172595095) has the molecular formula C38H40O6 and a molecular weight of 592.73 g/mol. Its IUPAC name is ethane;3-[4-[2-[3-ethyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl prop-2-enoate.

Molecular Properties

Compound Nameethane;3-[4-[2-[3-ethyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl prop-2-enoate
PubChem CID172595095
Molecular FormulaC38H40O6
Molecular Weight592.73 g/mol
Exact Mass592.28
IUPAC Nameethane;3-[4-[2-[3-ethyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCOC(=O)C=C)cc3)c(CC)c2)cc1.CC
InChIInChI=1S/C36H34O6.C2H6/c1-4-31-27-30(10-9-28-13-19-33(20-14-28)39-23-7-25-41-35(37)5-2)12-18-32(31)17-11-29-15-21-34(22-16-29)40-24-8-26-42-36(38)6-3;1-2/h5-6,12-16,18-22,27H,2-4,7-8,23-26H2,1H3;1-2H3
InChIKeySGACXVNAEPRCNS-UHFFFAOYSA-N
XLogP7.07
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 57.07
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
4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate
CID 59700398
5-[4-[2-[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]phenyl]ethyl]phenoxy]pentyl prop-2-enoate
CID 134172173
6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate
CID 20730901
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
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
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
4-[6-[2-(4-isothiocyanatophenyl)ethynyl]naphthalen-2-yl]oxybutyl prop-2-enoate
CID 176592328
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
6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 134215117
[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 ethane;3-[4-[2-[3-ethyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl prop-2-enoate?
The IUPAC name of ethane;3-[4-[2-[3-ethyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl prop-2-enoate (CID 172595095) is ethane;3-[4-[2-[3-ethyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl prop-2-enoate.
What is the SMILES notation for ethane;3-[4-[2-[3-ethyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl prop-2-enoate?
The canonical SMILES for ethane;3-[4-[2-[3-ethyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl prop-2-enoate is C=CC(=O)OCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCOC(=O)C=C)cc3)c(CC)c2)cc1.CC.
What is the InChIKey of ethane;3-[4-[2-[3-ethyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl prop-2-enoate?
The InChIKey is SGACXVNAEPRCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34O6.C2H6/c1-4-31-27-30(10-9-28-13-19-33(20-14-28)39-23-7-25-41-35(37)5-2)12-18-32(31)17-11-29-15-21-34(22-16-29)40-24-8-26-42-36(38)6-3;1-2/h5-6,12-16,18-22,27H,2-4,7-8,23-26H2,1H3;1-2H3.
What are the key properties of ethane;3-[4-[2-[3-ethyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl prop-2-enoate?
ethane;3-[4-[2-[3-ethyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl prop-2-enoate has a molecular weight of 592.73 g/mol, XLogP of 7.07, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[4-[2-[3-ethyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl prop-2-enoate is sourced from PubChem (CID 172595095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).