2-[4-[2-[4-[1-[4-(2-prop-2-enoyloxyethoxy)phenyl]-1-(3-prop-2-enoyloxy-1-oxaspiro[3.5]nonan-7-yl)ethyl]phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate

C44H50O9 — CID 59228666

IUPAC2-[4-[2-[4-[1-[4-(2-prop-2-enoyloxyethoxy)phenyl]-1-(3-prop-2-enoyloxy-1-oxaspiro[3.5]nonan-7-yl)ethyl]phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(C(C)(C)c2ccc(C(C)(c3ccc(OCCOC(=O)C=C)cc3)C3CCC4(CC3)OCC4OC(=O)C=C)cc2)cc1
InChIInChI=1S/C44H50O9/c1-7-39(45)50-28-26-48-36-18-14-32(15-19-36)42(4,5)31-10-12-33(13-11-31)43(6,34-16-20-37(21-17-34)49-27-29-51-40(46)8-2)35-22-24-44(25-23-35)38(30-52-44)53-41(47)9-3/h7-21,35,38H,1-3,22-30H2,4-6H3
InChIKeyGMQWWXFSKIHCGR-UHFFFAOYSA-N
MW722.87 g/mol
LogP7.59
Rot. Bonds17

About 2-[4-[2-[4-[1-[4-(2-prop-2-enoyloxyethoxy)phenyl]-1-(3-prop-2-enoyloxy-1-oxaspiro[3.5]nonan-7-yl)ethyl]phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate

2-[4-[2-[4-[1-[4-(2-prop-2-enoyloxyethoxy)phenyl]-1-(3-prop-2-enoyloxy-1-oxaspiro[3.5]nonan-7-yl)ethyl]phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate (PubChem CID 59228666) has the molecular formula C44H50O9 and a molecular weight of 722.87 g/mol. Its IUPAC name is 2-[4-[2-[4-[1-[4-(2-prop-2-enoyloxyethoxy)phenyl]-1-(3-prop-2-enoyloxy-1-oxaspiro[3.5]nonan-7-yl)ethyl]phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[2-[4-[1-[4-(2-prop-2-enoyloxyethoxy)phenyl]-1-(3-prop-2-enoyloxy-1-oxaspiro[3.5]nonan-7-yl)ethyl]phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate
PubChem CID59228666
Molecular FormulaC44H50O9
Molecular Weight722.87 g/mol
Exact Mass722.35
IUPAC Name2-[4-[2-[4-[1-[4-(2-prop-2-enoyloxyethoxy)phenyl]-1-(3-prop-2-enoyloxy-1-oxaspiro[3.5]nonan-7-yl)ethyl]phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(C(C)(C)c2ccc(C(C)(c3ccc(OCCOC(=O)C=C)cc3)C3CCC4(CC3)OCC4OC(=O)C=C)cc2)cc1
InChIInChI=1S/C44H50O9/c1-7-39(45)50-28-26-48-36-18-14-32(15-19-36)42(4,5)31-10-12-33(13-11-31)43(6,34-16-20-37(21-17-34)49-27-29-51-40(46)8-2)35-22-24-44(25-23-35)38(30-52-44)53-41(47)9-3/h7-21,35,38H,1-3,22-30H2,4-6H3
InChIKeyGMQWWXFSKIHCGR-UHFFFAOYSA-N
XLogP7.59
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.87
LogP ≤ 57.59
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'}

Analyze 2-[4-[2-[4-[1-[4-(2-prop-2-enoyloxyethoxy)phenyl]-1-(3-prop-2-enoyloxy-1-oxaspiro[3.5]nonan-7-yl)ethyl]phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate with MolForge

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Related Compounds

2-[4-[2-[4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate
CID 59129637
2-[3-[4-[2-[4-[3-(2-prop-2-enoyloxyethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]ethyl prop-2-enoate
CID 158911579
3-[3-[4-[2-[4-[3-(3-prop-2-enoyloxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]propyl prop-2-enoate
CID 57128581
2-[2-[4-[2-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethyl prop-2-enoate
CID 151210127
2-[4-[1,1-bis[4-(2-prop-2-enoyloxyethoxy)phenyl]ethyl]phenoxy]ethyl prop-2-enoate;ethane
CID 145475606
4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate
CID 175070741
11-[4-(2-phenylpropan-2-yl)phenoxy]undecyl prop-2-enoate
CID 164916146
bis(ethyl prop-2-enoate);2-[2-[4-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxy]ethyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate;tricyclo[5.2.1.02,6]decane
CID 161390810
2-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate
CID 59739112
2-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[5-methyl-2-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] 1-O-(2-prop-2-enoyloxyethyl) 4-methylcyclohexane-1,2-dicarboxylate
CID 170238562
dodecyl prop-2-enoate;2-(4-nonylphenoxy)ethyl prop-2-enoate;oxolan-2-ylmethyl prop-2-enoate;2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl prop-2-enoate
CID 167590150
[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate
CID 177277168

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[1-[4-(2-prop-2-enoyloxyethoxy)phenyl]-1-(3-prop-2-enoyloxy-1-oxaspiro[3.5]nonan-7-yl)ethyl]phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[2-[4-[1-[4-(2-prop-2-enoyloxyethoxy)phenyl]-1-(3-prop-2-enoyloxy-1-oxaspiro[3.5]nonan-7-yl)ethyl]phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate (CID 59228666) is 2-[4-[2-[4-[1-[4-(2-prop-2-enoyloxyethoxy)phenyl]-1-(3-prop-2-enoyloxy-1-oxaspiro[3.5]nonan-7-yl)ethyl]phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[2-[4-[1-[4-(2-prop-2-enoyloxyethoxy)phenyl]-1-(3-prop-2-enoyloxy-1-oxaspiro[3.5]nonan-7-yl)ethyl]phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[2-[4-[1-[4-(2-prop-2-enoyloxyethoxy)phenyl]-1-(3-prop-2-enoyloxy-1-oxaspiro[3.5]nonan-7-yl)ethyl]phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1ccc(C(C)(C)c2ccc(C(C)(c3ccc(OCCOC(=O)C=C)cc3)C3CCC4(CC3)OCC4OC(=O)C=C)cc2)cc1.
What is the InChIKey of 2-[4-[2-[4-[1-[4-(2-prop-2-enoyloxyethoxy)phenyl]-1-(3-prop-2-enoyloxy-1-oxaspiro[3.5]nonan-7-yl)ethyl]phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate?
The InChIKey is GMQWWXFSKIHCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50O9/c1-7-39(45)50-28-26-48-36-18-14-32(15-19-36)42(4,5)31-10-12-33(13-11-31)43(6,34-16-20-37(21-17-34)49-27-29-51-40(46)8-2)35-22-24-44(25-23-35)38(30-52-44)53-41(47)9-3/h7-21,35,38H,1-3,22-30H2,4-6H3.
What are the key properties of 2-[4-[2-[4-[1-[4-(2-prop-2-enoyloxyethoxy)phenyl]-1-(3-prop-2-enoyloxy-1-oxaspiro[3.5]nonan-7-yl)ethyl]phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate?
2-[4-[2-[4-[1-[4-(2-prop-2-enoyloxyethoxy)phenyl]-1-(3-prop-2-enoyloxy-1-oxaspiro[3.5]nonan-7-yl)ethyl]phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate has a molecular weight of 722.87 g/mol, XLogP of 7.59, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[1-[4-(2-prop-2-enoyloxyethoxy)phenyl]-1-(3-prop-2-enoyloxy-1-oxaspiro[3.5]nonan-7-yl)ethyl]phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 59228666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).