3-[3-methyl-2-[3-[2-methyl-3-(4-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenoxy]propyl 2-methyl-3-(4-phenylphenoxy)prop-2-enoate

C45H44O8 — CID 68951764

IUPAC3-[3-methyl-2-[3-[2-methyl-3-(4-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenoxy]propyl 2-methyl-3-(4-phenylphenoxy)prop-2-enoate
SMILESCC(=COc1ccc(-c2ccccc2)cc1)C(=O)OCCCOc1cccc(C)c1OCCCOC(=O)C(C)=COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C45H44O8/c1-33-13-10-18-42(48-27-11-29-50-44(46)34(2)31-52-40-23-19-38(20-24-40)36-14-6-4-7-15-36)43(33)49-28-12-30-51-45(47)35(3)32-53-41-25-21-39(22-26-41)37-16-8-5-9-17-37/h4-10,13-26,31-32H,11-12,27-30H2,1-3H3
InChIKeyWAMFHTQMYLYNRN-UHFFFAOYSA-N
MW712.84 g/mol
LogP9.92
Rot. Bonds18

About 3-[3-methyl-2-[3-[2-methyl-3-(4-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenoxy]propyl 2-methyl-3-(4-phenylphenoxy)prop-2-enoate

3-[3-methyl-2-[3-[2-methyl-3-(4-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenoxy]propyl 2-methyl-3-(4-phenylphenoxy)prop-2-enoate (PubChem CID 68951764) has the molecular formula C45H44O8 and a molecular weight of 712.84 g/mol. Its IUPAC name is 3-[3-methyl-2-[3-[2-methyl-3-(4-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenoxy]propyl 2-methyl-3-(4-phenylphenoxy)prop-2-enoate.

Molecular Properties

Compound Name3-[3-methyl-2-[3-[2-methyl-3-(4-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenoxy]propyl 2-methyl-3-(4-phenylphenoxy)prop-2-enoate
PubChem CID68951764
Molecular FormulaC45H44O8
Molecular Weight712.84 g/mol
Exact Mass712.30
IUPAC Name3-[3-methyl-2-[3-[2-methyl-3-(4-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenoxy]propyl 2-methyl-3-(4-phenylphenoxy)prop-2-enoate
SMILESCC(=COc1ccc(-c2ccccc2)cc1)C(=O)OCCCOc1cccc(C)c1OCCCOC(=O)C(C)=COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C45H44O8/c1-33-13-10-18-42(48-27-11-29-50-44(46)34(2)31-52-40-23-19-38(20-24-40)36-14-6-4-7-15-36)43(33)49-28-12-30-51-45(47)35(3)32-53-41-25-21-39(22-26-41)37-16-8-5-9-17-37/h4-10,13-26,31-32H,11-12,27-30H2,1-3H3
InChIKeyWAMFHTQMYLYNRN-UHFFFAOYSA-N
XLogP9.92
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.84
LogP ≤ 59.92
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-2-[3-[2-methyl-3-(4-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenoxy]propyl 2-methyl-3-(4-phenylphenoxy)prop-2-enoate?
The IUPAC name of 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) is 3-[3-methyl-2-[3-[2-methyl-3-(4-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenoxy]propyl 2-methyl-3-(4-phenylphenoxy)prop-2-enoate.
What is the SMILES notation for 3-[3-methyl-2-[3-[2-methyl-3-(4-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenoxy]propyl 2-methyl-3-(4-phenylphenoxy)prop-2-enoate?
The canonical SMILES for 3-[3-methyl-2-[3-[2-methyl-3-(4-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenoxy]propyl 2-methyl-3-(4-phenylphenoxy)prop-2-enoate is CC(=COc1ccc(-c2ccccc2)cc1)C(=O)OCCCOc1cccc(C)c1OCCCOC(=O)C(C)=COc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-[3-methyl-2-[3-[2-methyl-3-(4-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenoxy]propyl 2-methyl-3-(4-phenylphenoxy)prop-2-enoate?
The InChIKey is WAMFHTQMYLYNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44O8/c1-33-13-10-18-42(48-27-11-29-50-44(46)34(2)31-52-40-23-19-38(20-24-40)36-14-6-4-7-15-36)43(33)49-28-12-30-51-45(47)35(3)32-53-41-25-21-39(22-26-41)37-16-8-5-9-17-37/h4-10,13-26,31-32H,11-12,27-30H2,1-3H3.
What are the key properties of 3-[3-methyl-2-[3-[2-methyl-3-(4-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenoxy]propyl 2-methyl-3-(4-phenylphenoxy)prop-2-enoate?
3-[3-methyl-2-[3-[2-methyl-3-(4-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenoxy]propyl 2-methyl-3-(4-phenylphenoxy)prop-2-enoate has a molecular weight of 712.84 g/mol, XLogP of 9.92, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-2-[3-[2-methyl-3-(4-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenoxy]propyl 2-methyl-3-(4-phenylphenoxy)prop-2-enoate is sourced from PubChem (CID 68951764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).