3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(4-phenoxyphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(4-phenoxyphenoxy)prop-2-enoate

C54H54O10 — CID 68950702

IUPAC3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(4-phenoxyphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(4-phenoxyphenoxy)prop-2-enoate
SMILESCC(=COc1ccc(Oc2ccccc2)cc1)C(=O)OCCCOc1c(C)cc(-c2cc(C)c(OCCCOC(=O)C(C)=COc3ccc(Oc4ccccc4)cc3)c(C)c2)cc1C
InChIInChI=1S/C54H54O10/c1-37-31-43(32-38(2)51(37)57-27-13-29-59-53(55)41(5)35-61-45-19-23-49(24-20-45)63-47-15-9-7-10-16-47)44-33-39(3)52(40(4)34-44)58-28-14-30-60-54(56)42(6)36-62-46-21-25-50(26-22-46)64-48-17-11-8-12-18-48/h7-12,15-26,31-36H,13-14,27-30H2,1-6H3
InChIKeyIMOYXISIEJNDRM-UHFFFAOYSA-N
MW863.02 g/mol
LogP12.76
Rot. Bonds21

About 3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(4-phenoxyphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(4-phenoxyphenoxy)prop-2-enoate

3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(4-phenoxyphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(4-phenoxyphenoxy)prop-2-enoate (PubChem CID 68950702) has the molecular formula C54H54O10 and a molecular weight of 863.02 g/mol. Its IUPAC name is 3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(4-phenoxyphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(4-phenoxyphenoxy)prop-2-enoate.

Molecular Properties

Compound Name3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(4-phenoxyphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(4-phenoxyphenoxy)prop-2-enoate
PubChem CID68950702
Molecular FormulaC54H54O10
Molecular Weight863.02 g/mol
Exact Mass862.37
IUPAC Name3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(4-phenoxyphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(4-phenoxyphenoxy)prop-2-enoate
SMILESCC(=COc1ccc(Oc2ccccc2)cc1)C(=O)OCCCOc1c(C)cc(-c2cc(C)c(OCCCOC(=O)C(C)=COc3ccc(Oc4ccccc4)cc3)c(C)c2)cc1C
InChIInChI=1S/C54H54O10/c1-37-31-43(32-38(2)51(37)57-27-13-29-59-53(55)41(5)35-61-45-19-23-49(24-20-45)63-47-15-9-7-10-16-47)44-33-39(3)52(40(4)34-44)58-28-14-30-60-54(56)42(6)36-62-46-21-25-50(26-22-46)64-48-17-11-8-12-18-48/h7-12,15-26,31-36H,13-14,27-30H2,1-6H3
InChIKeyIMOYXISIEJNDRM-UHFFFAOYSA-N
XLogP12.76
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.02
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(4-phenoxyphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(4-phenoxyphenoxy)prop-2-enoate with MolForge

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Related Compounds

3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate
CID 68949160
3-[3-methyl-2-[3-[2-methyl-3-(4-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenoxy]propyl 2-methyl-3-(4-phenylphenoxy)prop-2-enoate
CID 68951764
3-[4-methoxy-2-[3-[2-methyl-3-(4-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenoxy]propyl 2-methyl-3-(4-phenylphenoxy)prop-2-enoate
CID 68951964
3-[4-[3-(2-methyl-3-naphthalen-1-yloxyprop-2-enoyl)oxypropoxy]phenoxy]propyl 2-methyl-3-naphthalen-1-yloxyprop-2-enoate
CID 68949382
3-[2-[2-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]phenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate
CID 68950295
1-[4-[4-[3,5-dimethyl-4-[4-(2-oxo-2-phenylacetyl)phenoxy]phenyl]-2,6-dimethylphenoxy]phenyl]-2-phenylethane-1,2-dione
CID 101495595
ethyl 3-(4-phenoxyphenoxy)propyl carbonate
CID 10358376
(E)-2-methyl-3-(4-phenoxyphenoxy)-N-phenylprop-2-enamide
CID 59498038
propyl (E)-2-methyl-3-(4-nonylphenoxy)prop-2-enoate
CID 140589726
1,2-dihydroxyethyl (E)-2-methyl-3-phenoxyprop-2-enoate
CID 140618660
(3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate
CID 91740752
ethyl (Z)-2-ethoxy-3-phenoxyprop-2-enoate
CID 142680808

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(4-phenoxyphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(4-phenoxyphenoxy)prop-2-enoate?
The IUPAC name of 3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(4-phenoxyphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(4-phenoxyphenoxy)prop-2-enoate (CID 68950702) is 3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(4-phenoxyphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(4-phenoxyphenoxy)prop-2-enoate.
What is the SMILES notation for 3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(4-phenoxyphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(4-phenoxyphenoxy)prop-2-enoate?
The canonical SMILES for 3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(4-phenoxyphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(4-phenoxyphenoxy)prop-2-enoate is CC(=COc1ccc(Oc2ccccc2)cc1)C(=O)OCCCOc1c(C)cc(-c2cc(C)c(OCCCOC(=O)C(C)=COc3ccc(Oc4ccccc4)cc3)c(C)c2)cc1C.
What is the InChIKey of 3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(4-phenoxyphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(4-phenoxyphenoxy)prop-2-enoate?
The InChIKey is IMOYXISIEJNDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54O10/c1-37-31-43(32-38(2)51(37)57-27-13-29-59-53(55)41(5)35-61-45-19-23-49(24-20-45)63-47-15-9-7-10-16-47)44-33-39(3)52(40(4)34-44)58-28-14-30-60-54(56)42(6)36-62-46-21-25-50(26-22-46)64-48-17-11-8-12-18-48/h7-12,15-26,31-36H,13-14,27-30H2,1-6H3.
What are the key properties of 3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(4-phenoxyphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(4-phenoxyphenoxy)prop-2-enoate?
3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(4-phenoxyphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(4-phenoxyphenoxy)prop-2-enoate has a molecular weight of 863.02 g/mol, XLogP of 12.76, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(4-phenoxyphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(4-phenoxyphenoxy)prop-2-enoate is sourced from PubChem (CID 68950702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).