3-[2-[2-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]phenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate

C50H46O8 — CID 68950295

IUPAC3-[2-[2-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]phenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate
SMILESCC(=COc1ccccc1-c1ccccc1)C(=O)OCCCOc1ccccc1-c1ccccc1OCCCOC(=O)C(C)=COc1ccccc1-c1ccccc1
InChIInChI=1S/C50H46O8/c1-37(35-57-45-27-13-9-23-41(45)39-19-5-3-6-20-39)49(51)55-33-17-31-53-47-29-15-11-25-43(47)44-26-12-16-30-48(44)54-32-18-34-56-50(52)38(2)36-58-46-28-14-10-24-42(46)40-21-7-4-8-22-40/h3-16,19-30,35-36H,17-18,31-34H2,1-2H3
InChIKeyNZUOODGVIAINDW-UHFFFAOYSA-N
MW774.91 g/mol
LogP11.28
Rot. Bonds19

About 3-[2-[2-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]phenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate

3-[2-[2-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]phenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate (PubChem CID 68950295) has the molecular formula C50H46O8 and a molecular weight of 774.91 g/mol. Its IUPAC name is 3-[2-[2-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]phenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate.

Molecular Properties

Compound Name3-[2-[2-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]phenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate
PubChem CID68950295
Molecular FormulaC50H46O8
Molecular Weight774.91 g/mol
Exact Mass774.32
IUPAC Name3-[2-[2-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]phenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate
SMILESCC(=COc1ccccc1-c1ccccc1)C(=O)OCCCOc1ccccc1-c1ccccc1OCCCOC(=O)C(C)=COc1ccccc1-c1ccccc1
InChIInChI=1S/C50H46O8/c1-37(35-57-45-27-13-9-23-41(45)39-19-5-3-6-20-39)49(51)55-33-17-31-53-47-29-15-11-25-43(47)44-26-12-16-30-48(44)54-32-18-34-56-50(52)38(2)36-58-46-28-14-10-24-42(46)40-21-7-4-8-22-40/h3-16,19-30,35-36H,17-18,31-34H2,1-2H3
InChIKeyNZUOODGVIAINDW-UHFFFAOYSA-N
XLogP11.28
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.91
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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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
4-[4-(2-phenylphenoxy)butoxy]butyl 2-methylprop-2-enoate
CID 139671734
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-[3-(2-methyl-3-naphthalen-1-yloxyprop-2-enoyl)oxypropoxy]phenoxy]propyl 2-methyl-3-naphthalen-1-yloxyprop-2-enoate
CID 68949382
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
bis[12-(2-phenylphenoxy)dodecyl] (Z)-but-2-enedioate
CID 118941078
N-methyl-3-(2-phenylphenoxy)propan-1-amine;oxalic acid
CID 2949209
propyl 3-(2-hydroxyphenoxy)-2-methylprop-2-enoate
CID 57110503
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
6-(2-phenylphenoxy)carbonyloxyhexyl 2-methylprop-2-enoate
CID 171768489
12-(2-phenylphenoxy)dodecyl 3,5-bis(2-methylprop-2-enoyloxy)benzoate
CID 140687000
4-(2-phenylphenoxy)butan-1-amine;hydrochloride
CID 3046513

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]phenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate?
The IUPAC name of 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) is 3-[2-[2-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]phenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate.
What is the SMILES notation for 3-[2-[2-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]phenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate?
The canonical SMILES for 3-[2-[2-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]phenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate is CC(=COc1ccccc1-c1ccccc1)C(=O)OCCCOc1ccccc1-c1ccccc1OCCCOC(=O)C(C)=COc1ccccc1-c1ccccc1.
What is the InChIKey of 3-[2-[2-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]phenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate?
The InChIKey is NZUOODGVIAINDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46O8/c1-37(35-57-45-27-13-9-23-41(45)39-19-5-3-6-20-39)49(51)55-33-17-31-53-47-29-15-11-25-43(47)44-26-12-16-30-48(44)54-32-18-34-56-50(52)38(2)36-58-46-28-14-10-24-42(46)40-21-7-4-8-22-40/h3-16,19-30,35-36H,17-18,31-34H2,1-2H3.
What are the key properties of 3-[2-[2-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]phenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate?
3-[2-[2-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]phenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate has a molecular weight of 774.91 g/mol, XLogP of 11.28, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]phenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate is sourced from PubChem (CID 68950295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).