2-[4-[1,1-bis[4-(2-prop-2-enoyloxyethoxy)phenyl]ethyl]phenoxy]ethyl prop-2-enoate

C35H36O9 — CID 20721831

IUPAC2-[4-[1,1-bis[4-(2-prop-2-enoyloxyethoxy)phenyl]ethyl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(C(C)(c2ccc(OCCOC(=O)C=C)cc2)c2ccc(OCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C35H36O9/c1-5-32(36)42-23-20-39-29-14-8-26(9-15-29)35(4,27-10-16-30(17-11-27)40-21-24-43-33(37)6-2)28-12-18-31(19-13-28)41-22-25-44-34(38)7-3/h5-19H,1-3,20-25H2,4H3
InChIKeyJIYWKKAQFRAGCI-UHFFFAOYSA-N
MW600.66 g/mol
LogP5.36
Rot. Bonds18

About 2-[4-[1,1-bis[4-(2-prop-2-enoyloxyethoxy)phenyl]ethyl]phenoxy]ethyl prop-2-enoate

2-[4-[1,1-bis[4-(2-prop-2-enoyloxyethoxy)phenyl]ethyl]phenoxy]ethyl prop-2-enoate (PubChem CID 20721831) has the molecular formula C35H36O9 and a molecular weight of 600.66 g/mol. Its IUPAC name is 2-[4-[1,1-bis[4-(2-prop-2-enoyloxyethoxy)phenyl]ethyl]phenoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[1,1-bis[4-(2-prop-2-enoyloxyethoxy)phenyl]ethyl]phenoxy]ethyl prop-2-enoate
PubChem CID20721831
Molecular FormulaC35H36O9
Molecular Weight600.66 g/mol
Exact Mass600.24
IUPAC Name2-[4-[1,1-bis[4-(2-prop-2-enoyloxyethoxy)phenyl]ethyl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(C(C)(c2ccc(OCCOC(=O)C=C)cc2)c2ccc(OCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C35H36O9/c1-5-32(36)42-23-20-39-29-14-8-26(9-15-29)35(4,27-10-16-30(17-11-27)40-21-24-43-33(37)6-2)28-12-18-31(19-13-28)41-22-25-44-34(38)7-3/h5-19H,1-3,20-25H2,4H3
InChIKeyJIYWKKAQFRAGCI-UHFFFAOYSA-N
XLogP5.36
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.66
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,1-bis[4-(2-prop-2-enoyloxyethoxy)phenyl]ethyl]phenoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[1,1-bis[4-(2-prop-2-enoyloxyethoxy)phenyl]ethyl]phenoxy]ethyl prop-2-enoate (CID 20721831) is 2-[4-[1,1-bis[4-(2-prop-2-enoyloxyethoxy)phenyl]ethyl]phenoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[1,1-bis[4-(2-prop-2-enoyloxyethoxy)phenyl]ethyl]phenoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[1,1-bis[4-(2-prop-2-enoyloxyethoxy)phenyl]ethyl]phenoxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1ccc(C(C)(c2ccc(OCCOC(=O)C=C)cc2)c2ccc(OCCOC(=O)C=C)cc2)cc1.
What is the InChIKey of 2-[4-[1,1-bis[4-(2-prop-2-enoyloxyethoxy)phenyl]ethyl]phenoxy]ethyl prop-2-enoate?
The InChIKey is JIYWKKAQFRAGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36O9/c1-5-32(36)42-23-20-39-29-14-8-26(9-15-29)35(4,27-10-16-30(17-11-27)40-21-24-43-33(37)6-2)28-12-18-31(19-13-28)41-22-25-44-34(38)7-3/h5-19H,1-3,20-25H2,4H3.
What are the key properties of 2-[4-[1,1-bis[4-(2-prop-2-enoyloxyethoxy)phenyl]ethyl]phenoxy]ethyl prop-2-enoate?
2-[4-[1,1-bis[4-(2-prop-2-enoyloxyethoxy)phenyl]ethyl]phenoxy]ethyl prop-2-enoate has a molecular weight of 600.66 g/mol, XLogP of 5.36, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,1-bis[4-(2-prop-2-enoyloxyethoxy)phenyl]ethyl]phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 20721831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).