[4-[3-[[4-[bis[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]phenyl]-[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]-4-prop-2-enoyloxyphenyl]phenyl] prop-2-enoate

C80H58O16 — CID 135225857

IUPAC[4-[3-[[4-[bis[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]phenyl]-[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]-4-prop-2-enoyloxyphenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(OC(=O)C=C)c(C(c3ccc(C(c4cc(-c5ccc(OC(=O)C=C)cc5)ccc4OC(=O)C=C)c4cc(-c5ccc(OC(=O)C=C)cc5)ccc4OC(=O)C=C)cc3)c3cc(-c4ccc(OC(=O)C=C)cc4)ccc3OC(=O)C=C)c2)cc1
InChIInChI=1S/C80H58O16/c1-9-71(81)89-59-33-21-49(22-34-59)55-29-41-67(93-75(85)13-5)63(45-55)79(64-46-56(30-42-68(64)94-76(86)14-6)50-23-35-60(36-24-50)90-72(82)10-2)53-17-19-54(20-18-53)80(65-47-57(31-43-69(65)95-77(87)15-7)51-25-37-61(38-26-51)91-73(83)11-3)66-48-58(32-44-70(66)96-78(88)16-8)52-27-39-62(40-28-52)92-74(84)12-4/h9-48,79-80H,1-8H2
InChIKeyPZFCVQSWCFOUFV-UHFFFAOYSA-N
MW1275.33 g/mol
LogP15.45
Rot. Bonds26

About [4-[3-[[4-[bis[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]phenyl]-[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]-4-prop-2-enoyloxyphenyl]phenyl] prop-2-enoate

[4-[3-[[4-[bis[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]phenyl]-[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]-4-prop-2-enoyloxyphenyl]phenyl] prop-2-enoate (PubChem CID 135225857) has the molecular formula C80H58O16 and a molecular weight of 1275.33 g/mol. Its IUPAC name is [4-[3-[[4-[bis[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]phenyl]-[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]-4-prop-2-enoyloxyphenyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[3-[[4-[bis[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]phenyl]-[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]-4-prop-2-enoyloxyphenyl]phenyl] prop-2-enoate
PubChem CID135225857
Molecular FormulaC80H58O16
Molecular Weight1275.33 g/mol
Exact Mass1274.37
IUPAC Name[4-[3-[[4-[bis[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]phenyl]-[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]-4-prop-2-enoyloxyphenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(OC(=O)C=C)c(C(c3ccc(C(c4cc(-c5ccc(OC(=O)C=C)cc5)ccc4OC(=O)C=C)c4cc(-c5ccc(OC(=O)C=C)cc5)ccc4OC(=O)C=C)cc3)c3cc(-c4ccc(OC(=O)C=C)cc4)ccc3OC(=O)C=C)c2)cc1
InChIInChI=1S/C80H58O16/c1-9-71(81)89-59-33-21-49(22-34-59)55-29-41-67(93-75(85)13-5)63(45-55)79(64-46-56(30-42-68(64)94-76(86)14-6)50-23-35-60(36-24-50)90-72(82)10-2)53-17-19-54(20-18-53)80(65-47-57(31-43-69(65)95-77(87)15-7)51-25-37-61(38-26-51)91-73(83)11-3)66-48-58(32-44-70(66)96-78(88)16-8)52-27-39-62(40-28-52)92-74(84)12-4/h9-48,79-80H,1-8H2
InChIKeyPZFCVQSWCFOUFV-UHFFFAOYSA-N
XLogP15.45
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001275.33
LogP ≤ 515.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [4-[3-[[4-[bis[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]phenyl]-[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]-4-prop-2-enoyloxyphenyl]phenyl] prop-2-enoate with MolForge

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Related Compounds

[4-[3-[(4-phenylphenyl)-[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]-4-prop-2-enoyloxyphenyl]cyclohexa-2,4-dien-1-yl] prop-2-enoate
CID 134550742
[4-[bis(4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate
CID 90224723
[4-[bis(2,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate
CID 102112166
[4-(3-fluoro-4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 67892187
2-[[4-[4-[bis[2-prop-2-enoxy-5-(4-prop-2-enoxyphenyl)phenyl]methyl]phenyl]phenyl]-[2-prop-2-enoxy-5-(4-prop-2-enoxyphenyl)phenyl]methyl]-1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)benzene
CID 134550776
[4-(4-formyloxy-3-phosphanylphenyl)phenyl] prop-2-enoate
CID 137428623
[4-(3-fluoro-4-methoxyphenyl)phenyl] prop-2-enoate
CID 126551737
[4-[4-(3-fluoro-4-methoxyphenyl)phenyl]phenyl] prop-2-enoate
CID 135163056
[4-[3-fluoro-5-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] prop-2-enoate
CID 67472311
[3,4-di(prop-2-enoyloxy)phenyl] 4-(6-prop-2-enoyloxynaphthalen-2-yl)benzoate
CID 118283041
[4-[2-(4-benzhydrylphenyl)ethenyl]phenyl] prop-2-enoate
CID 58203279
(4-prop-2-enoyloxyphenyl) 4-(6-prop-2-enoyloxynaphthalen-2-yl)benzoate
CID 118282452

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[4-[bis[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]phenyl]-[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]-4-prop-2-enoyloxyphenyl]phenyl] prop-2-enoate?
The IUPAC name of [4-[3-[[4-[bis[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]phenyl]-[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]-4-prop-2-enoyloxyphenyl]phenyl] prop-2-enoate (CID 135225857) is [4-[3-[[4-[bis[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]phenyl]-[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]-4-prop-2-enoyloxyphenyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[3-[[4-[bis[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]phenyl]-[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]-4-prop-2-enoyloxyphenyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[3-[[4-[bis[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]phenyl]-[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]-4-prop-2-enoyloxyphenyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc(OC(=O)C=C)c(C(c3ccc(C(c4cc(-c5ccc(OC(=O)C=C)cc5)ccc4OC(=O)C=C)c4cc(-c5ccc(OC(=O)C=C)cc5)ccc4OC(=O)C=C)cc3)c3cc(-c4ccc(OC(=O)C=C)cc4)ccc3OC(=O)C=C)c2)cc1.
What is the InChIKey of [4-[3-[[4-[bis[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]phenyl]-[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]-4-prop-2-enoyloxyphenyl]phenyl] prop-2-enoate?
The InChIKey is PZFCVQSWCFOUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H58O16/c1-9-71(81)89-59-33-21-49(22-34-59)55-29-41-67(93-75(85)13-5)63(45-55)79(64-46-56(30-42-68(64)94-76(86)14-6)50-23-35-60(36-24-50)90-72(82)10-2)53-17-19-54(20-18-53)80(65-47-57(31-43-69(65)95-77(87)15-7)51-25-37-61(38-26-51)91-73(83)11-3)66-48-58(32-44-70(66)96-78(88)16-8)52-27-39-62(40-28-52)92-74(84)12-4/h9-48,79-80H,1-8H2.
What are the key properties of [4-[3-[[4-[bis[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]phenyl]-[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]-4-prop-2-enoyloxyphenyl]phenyl] prop-2-enoate?
[4-[3-[[4-[bis[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]phenyl]-[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]-4-prop-2-enoyloxyphenyl]phenyl] prop-2-enoate has a molecular weight of 1275.33 g/mol, XLogP of 15.45, 26 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[4-[bis[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]phenyl]-[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]-4-prop-2-enoyloxyphenyl]phenyl] prop-2-enoate is sourced from PubChem (CID 135225857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).