[4-[[4-[bis(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl]-(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]-2,6-dimethylphenyl] prop-2-enoate

C52H50O8 — CID 163521211

IUPAC[4-[[4-[bis(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl]-(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]-2,6-dimethylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(C)cc(C(c2ccc(C(c3cc(C)c(OC(=O)C=C)c(C)c3)c3cc(C)c(OC(=O)C=C)c(C)c3)cc2)c2cc(C)c(OC(=O)C=C)c(C)c2)cc1C
InChIInChI=1S/C52H50O8/c1-13-43(53)57-49-29(5)21-39(22-30(49)6)47(40-23-31(7)50(32(8)24-40)58-44(54)14-2)37-17-19-38(20-18-37)48(41-25-33(9)51(34(10)26-41)59-45(55)15-3)42-27-35(11)52(36(12)28-42)60-46(56)16-4/h13-28,47-48H,1-4H2,5-12H3
InChIKeyDKYXQVGSGWPART-UHFFFAOYSA-N
MW802.96 g/mol
LogP10.88
Rot. Bonds14

About [4-[[4-[bis(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl]-(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]-2,6-dimethylphenyl] prop-2-enoate

[4-[[4-[bis(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl]-(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]-2,6-dimethylphenyl] prop-2-enoate (PubChem CID 163521211) has the molecular formula C52H50O8 and a molecular weight of 802.96 g/mol. Its IUPAC name is [4-[[4-[bis(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl]-(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]-2,6-dimethylphenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[[4-[bis(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl]-(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]-2,6-dimethylphenyl] prop-2-enoate
PubChem CID163521211
Molecular FormulaC52H50O8
Molecular Weight802.96 g/mol
Exact Mass802.35
IUPAC Name[4-[[4-[bis(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl]-(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]-2,6-dimethylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(C)cc(C(c2ccc(C(c3cc(C)c(OC(=O)C=C)c(C)c3)c3cc(C)c(OC(=O)C=C)c(C)c3)cc2)c2cc(C)c(OC(=O)C=C)c(C)c2)cc1C
InChIInChI=1S/C52H50O8/c1-13-43(53)57-49-29(5)21-39(22-30(49)6)47(40-23-31(7)50(32(8)24-40)58-44(54)14-2)37-17-19-38(20-18-37)48(41-25-33(9)51(34(10)26-41)59-45(55)15-3)42-27-35(11)52(36(12)28-42)60-46(56)16-4/h13-28,47-48H,1-4H2,5-12H3
InChIKeyDKYXQVGSGWPART-UHFFFAOYSA-N
XLogP10.88
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.96
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[[4-[bis(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl]-(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]-2,6-dimethylphenyl] prop-2-enoate with MolForge

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Related Compounds

[4-[(4-hydroxy-3,5-dimethylphenyl)-phenylmethyl]-2,6-dimethylphenyl] prop-2-enoate
CID 118402998
[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
[2,6-dimethyl-4-[(4-methylphenyl)diazenyl]phenyl] prop-2-enoate
CID 90778654
[2-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl] prop-2-enoate
CID 118403033
2-ethenoxy-5-[(4-ethenoxy-3,5-dimethylphenyl)-(4-ethenoxyphenyl)methyl]-1,3-dimethylbenzene
CID 21365415
(4-butan-2-yl-2-methylphenyl) prop-2-enoate
CID 23528168
(2-formyl-6-methylphenyl) prop-2-enoate
CID 89358403
4-[[4-[bis(4-carboxy-3,5-dimethylphenyl)methyl]phenyl]-(4-carboxy-3,5-dimethylphenyl)methyl]-2,6-dimethylbenzoic acid
CID 139962404
(7-chloro-3-methyl-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406697
[4-[2-(4-benzhydrylphenyl)ethenyl]phenyl] prop-2-enoate
CID 58203279
(2,6-dibromo-4-butan-2-ylphenyl) prop-2-enoate
CID 23590316

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[bis(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl]-(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]-2,6-dimethylphenyl] prop-2-enoate?
The IUPAC name of [4-[[4-[bis(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl]-(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]-2,6-dimethylphenyl] prop-2-enoate (CID 163521211) is [4-[[4-[bis(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl]-(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]-2,6-dimethylphenyl] prop-2-enoate.
What is the SMILES notation for [4-[[4-[bis(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl]-(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]-2,6-dimethylphenyl] prop-2-enoate?
The canonical SMILES for [4-[[4-[bis(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl]-(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]-2,6-dimethylphenyl] prop-2-enoate is C=CC(=O)Oc1c(C)cc(C(c2ccc(C(c3cc(C)c(OC(=O)C=C)c(C)c3)c3cc(C)c(OC(=O)C=C)c(C)c3)cc2)c2cc(C)c(OC(=O)C=C)c(C)c2)cc1C.
What is the InChIKey of [4-[[4-[bis(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl]-(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]-2,6-dimethylphenyl] prop-2-enoate?
The InChIKey is DKYXQVGSGWPART-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50O8/c1-13-43(53)57-49-29(5)21-39(22-30(49)6)47(40-23-31(7)50(32(8)24-40)58-44(54)14-2)37-17-19-38(20-18-37)48(41-25-33(9)51(34(10)26-41)59-45(55)15-3)42-27-35(11)52(36(12)28-42)60-46(56)16-4/h13-28,47-48H,1-4H2,5-12H3.
What are the key properties of [4-[[4-[bis(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl]-(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]-2,6-dimethylphenyl] prop-2-enoate?
[4-[[4-[bis(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl]-(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]-2,6-dimethylphenyl] prop-2-enoate has a molecular weight of 802.96 g/mol, XLogP of 10.88, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[bis(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl]-(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]-2,6-dimethylphenyl] prop-2-enoate is sourced from PubChem (CID 163521211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).