2-[4-[1,1-bis[4-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]phenyl]ethyl]phenoxy]propyl 2-methylprop-2-enoate

C41H48O9 — CID 101166414

IUPAC2-[4-[1,1-bis[4-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]phenyl]ethyl]phenoxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)Oc1ccc(C(C)(c2ccc(OC(C)COC(=O)C(=C)C)cc2)c2ccc(OC(C)COC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C41H48O9/c1-26(2)38(42)45-23-29(7)48-35-17-11-32(12-18-35)41(10,33-13-19-36(20-14-33)49-30(8)24-46-39(43)27(3)4)34-15-21-37(22-16-34)50-31(9)25-47-40(44)28(5)6/h11-22,29-31H,1,3,5,23-25H2,2,4,6-10H3
InChIKeyGZNOCLKYVOSPKF-UHFFFAOYSA-N
MW684.83 g/mol
LogP7.70
Rot. Bonds18

About 2-[4-[1,1-bis[4-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]phenyl]ethyl]phenoxy]propyl 2-methylprop-2-enoate

2-[4-[1,1-bis[4-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]phenyl]ethyl]phenoxy]propyl 2-methylprop-2-enoate (PubChem CID 101166414) has the molecular formula C41H48O9 and a molecular weight of 684.83 g/mol. Its IUPAC name is 2-[4-[1,1-bis[4-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]phenyl]ethyl]phenoxy]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[1,1-bis[4-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]phenyl]ethyl]phenoxy]propyl 2-methylprop-2-enoate
PubChem CID101166414
Molecular FormulaC41H48O9
Molecular Weight684.83 g/mol
Exact Mass684.33
IUPAC Name2-[4-[1,1-bis[4-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]phenyl]ethyl]phenoxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)Oc1ccc(C(C)(c2ccc(OC(C)COC(=O)C(=C)C)cc2)c2ccc(OC(C)COC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C41H48O9/c1-26(2)38(42)45-23-29(7)48-35-17-11-32(12-18-35)41(10,33-13-19-36(20-14-33)49-30(8)24-46-39(43)27(3)4)34-15-21-37(22-16-34)50-31(9)25-47-40(44)28(5)6/h11-22,29-31H,1,3,5,23-25H2,2,4,6-10H3
InChIKeyGZNOCLKYVOSPKF-UHFFFAOYSA-N
XLogP7.70
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.83
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]propan-2-yl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 176740802
3-[4-(4-butan-2-yloxyphenyl)phenoxy]propyl 2-methylprop-2-enoate
CID 20566717
[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate
CID 157088737
[3-[4-[2-[4-(ethoxymethoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 155318353
2-[4-(trifluoromethyl)phenyl]sulfonyloxypropyl 2-methylprop-2-enoate
CID 15508960
[2-[4-(4-methoxyphenyl)phenoxy]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 155443167
[4-[1-(2-iodo-2-methylpropanoyl)oxypropan-2-yloxy]phenyl]-diphenylsulfanium
CID 156684299
2-[[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]ethyl 2-methylprop-2-enoate
CID 101384598
2-[2-[2-[2-[4-[2-[4-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 101011934
[3-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 59069632
2-[4-[2-[4-(3-methylbutoxy)phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate
CID 130411797
[(2R)-2-(4-phenoxyphenoxy)propyl] acetate
CID 10589281

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,1-bis[4-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]phenyl]ethyl]phenoxy]propyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[1,1-bis[4-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]phenyl]ethyl]phenoxy]propyl 2-methylprop-2-enoate (CID 101166414) is 2-[4-[1,1-bis[4-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]phenyl]ethyl]phenoxy]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[1,1-bis[4-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]phenyl]ethyl]phenoxy]propyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[1,1-bis[4-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]phenyl]ethyl]phenoxy]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)Oc1ccc(C(C)(c2ccc(OC(C)COC(=O)C(=C)C)cc2)c2ccc(OC(C)COC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of 2-[4-[1,1-bis[4-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]phenyl]ethyl]phenoxy]propyl 2-methylprop-2-enoate?
The InChIKey is GZNOCLKYVOSPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48O9/c1-26(2)38(42)45-23-29(7)48-35-17-11-32(12-18-35)41(10,33-13-19-36(20-14-33)49-30(8)24-46-39(43)27(3)4)34-15-21-37(22-16-34)50-31(9)25-47-40(44)28(5)6/h11-22,29-31H,1,3,5,23-25H2,2,4,6-10H3.
What are the key properties of 2-[4-[1,1-bis[4-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]phenyl]ethyl]phenoxy]propyl 2-methylprop-2-enoate?
2-[4-[1,1-bis[4-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]phenyl]ethyl]phenoxy]propyl 2-methylprop-2-enoate has a molecular weight of 684.83 g/mol, XLogP of 7.70, 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-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]phenyl]ethyl]phenoxy]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 101166414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).