[4-[4-(2-methylprop-2-enoyloxy)-3-[(3Z,5E)-5-(2-methylprop-2-enoyloxy)hepta-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate

C31H30O6 — CID 146514183

IUPAC[4-[4-(2-methylprop-2-enoyloxy)-3-[(3Z,5E)-5-(2-methylprop-2-enoyloxy)hepta-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(/C=C\C(=C)c1cc(-c2ccc(OC(=O)C(=C)C)cc2)ccc1OC(=O)C(=C)C)=C/C
InChIInChI=1S/C31H30O6/c1-9-25(35-29(32)19(2)3)14-10-22(8)27-18-24(13-17-28(27)37-31(34)21(6)7)23-11-15-26(16-12-23)36-30(33)20(4)5/h9-18H,2,4,6,8H2,1,3,5,7H3/b14-10-,25-9+
InChIKeyGBOMFPDOHZHUMR-YMFLLDMCSA-N
MW498.58 g/mol
LogP6.91
Rot. Bonds10

About [4-[4-(2-methylprop-2-enoyloxy)-3-[(3Z,5E)-5-(2-methylprop-2-enoyloxy)hepta-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate

[4-[4-(2-methylprop-2-enoyloxy)-3-[(3Z,5E)-5-(2-methylprop-2-enoyloxy)hepta-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 146514183) has the molecular formula C31H30O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is [4-[4-(2-methylprop-2-enoyloxy)-3-[(3Z,5E)-5-(2-methylprop-2-enoyloxy)hepta-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-(2-methylprop-2-enoyloxy)-3-[(3Z,5E)-5-(2-methylprop-2-enoyloxy)hepta-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID146514183
Molecular FormulaC31H30O6
Molecular Weight498.58 g/mol
Exact Mass498.20
IUPAC Name[4-[4-(2-methylprop-2-enoyloxy)-3-[(3Z,5E)-5-(2-methylprop-2-enoyloxy)hepta-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(/C=C\C(=C)c1cc(-c2ccc(OC(=O)C(=C)C)cc2)ccc1OC(=O)C(=C)C)=C/C
InChIInChI=1S/C31H30O6/c1-9-25(35-29(32)19(2)3)14-10-22(8)27-18-24(13-17-28(27)37-31(34)21(6)7)23-11-15-26(16-12-23)36-30(33)20(4)5/h9-18H,2,4,6,8H2,1,3,5,7H3/b14-10-,25-9+
InChIKeyGBOMFPDOHZHUMR-YMFLLDMCSA-N
XLogP6.91
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 20751930
[3-acetyl-4-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 169258569
[2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-2-methylbut-2-enoate
CID 118907377
[5-[4-[3-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] (Z)-2-methylbut-2-enoate
CID 118907630
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-prop-1-en-2-ylphenyl] 2-methylprop-2-enoate
CID 148983467
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[(Z)-2-methylbut-2-enoyl]oxyphenyl] (Z)-2-methylbut-2-enoate
CID 118907637
[4-(2-methylprop-2-enoyloxy)-3-propanoylphenyl] 2-methylprop-2-enoate
CID 169258545
[4-[4-(2-methylprop-1-enoxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 118907469
3-[6-[4-[6-[3-(2-methylprop-2-enoyloxy)but-2-en-2-yloxy]naphthalen-2-yl]phenyl]naphthalen-2-yl]oxybut-2-en-2-yl 2-methylprop-2-enoate
CID 160683085
[4-[5-(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl] 2-methylprop-2-enoate
CID 123558143
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 89212422
[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118680413

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylprop-2-enoyloxy)-3-[(3Z,5E)-5-(2-methylprop-2-enoyloxy)hepta-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-(2-methylprop-2-enoyloxy)-3-[(3Z,5E)-5-(2-methylprop-2-enoyloxy)hepta-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate (CID 146514183) is [4-[4-(2-methylprop-2-enoyloxy)-3-[(3Z,5E)-5-(2-methylprop-2-enoyloxy)hepta-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-(2-methylprop-2-enoyloxy)-3-[(3Z,5E)-5-(2-methylprop-2-enoyloxy)hepta-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-(2-methylprop-2-enoyloxy)-3-[(3Z,5E)-5-(2-methylprop-2-enoyloxy)hepta-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(/C=C\C(=C)c1cc(-c2ccc(OC(=O)C(=C)C)cc2)ccc1OC(=O)C(=C)C)=C/C.
What is the InChIKey of [4-[4-(2-methylprop-2-enoyloxy)-3-[(3Z,5E)-5-(2-methylprop-2-enoyloxy)hepta-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is GBOMFPDOHZHUMR-YMFLLDMCSA-N. The full InChI is InChI=1S/C31H30O6/c1-9-25(35-29(32)19(2)3)14-10-22(8)27-18-24(13-17-28(27)37-31(34)21(6)7)23-11-15-26(16-12-23)36-30(33)20(4)5/h9-18H,2,4,6,8H2,1,3,5,7H3/b14-10-,25-9+.
What are the key properties of [4-[4-(2-methylprop-2-enoyloxy)-3-[(3Z,5E)-5-(2-methylprop-2-enoyloxy)hepta-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate?
[4-[4-(2-methylprop-2-enoyloxy)-3-[(3Z,5E)-5-(2-methylprop-2-enoyloxy)hepta-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 498.58 g/mol, XLogP of 6.91, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylprop-2-enoyloxy)-3-[(3Z,5E)-5-(2-methylprop-2-enoyloxy)hepta-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146514183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).