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

C45H44O9 — CID 68951964

IUPAC3-[4-methoxy-2-[3-[2-methyl-3-(4-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenoxy]propyl 2-methyl-3-(4-phenylphenoxy)prop-2-enoate
SMILESCOc1ccc(OCCCOC(=O)C(C)=COc2ccc(-c3ccccc3)cc2)c(OCCCOC(=O)C(C)=COc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C45H44O9/c1-33(31-53-39-20-16-37(17-21-39)35-12-6-4-7-13-35)44(46)51-28-10-26-49-42-25-24-41(48-3)30-43(42)50-27-11-29-52-45(47)34(2)32-54-40-22-18-38(19-23-40)36-14-8-5-9-15-36/h4-9,12-25,30-32H,10-11,26-29H2,1-3H3
InChIKeyUKSACXAINNAHEL-UHFFFAOYSA-N
MW728.84 g/mol
LogP9.62
Rot. Bonds19

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

3-[4-methoxy-2-[3-[2-methyl-3-(4-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenoxy]propyl 2-methyl-3-(4-phenylphenoxy)prop-2-enoate (PubChem CID 68951964) has the molecular formula C45H44O9 and a molecular weight of 728.84 g/mol. Its IUPAC name is 3-[4-methoxy-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-[4-methoxy-2-[3-[2-methyl-3-(4-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenoxy]propyl 2-methyl-3-(4-phenylphenoxy)prop-2-enoate
PubChem CID68951964
Molecular FormulaC45H44O9
Molecular Weight728.84 g/mol
Exact Mass728.30
IUPAC Name3-[4-methoxy-2-[3-[2-methyl-3-(4-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenoxy]propyl 2-methyl-3-(4-phenylphenoxy)prop-2-enoate
SMILESCOc1ccc(OCCCOC(=O)C(C)=COc2ccc(-c3ccccc3)cc2)c(OCCCOC(=O)C(C)=COc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C45H44O9/c1-33(31-53-39-20-16-37(17-21-39)35-12-6-4-7-13-35)44(46)51-28-10-26-49-42-25-24-41(48-3)30-43(42)50-27-11-29-52-45(47)34(2)32-54-40-22-18-38(19-23-40)36-14-8-5-9-15-36/h4-9,12-25,30-32H,10-11,26-29H2,1-3H3
InChIKeyUKSACXAINNAHEL-UHFFFAOYSA-N
XLogP9.62
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.84
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[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-[3,5-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
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
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-[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
(2-butoxy-4-methoxyphenyl)-phenylmethanone
CID 18335918
dodecyl 11-[2-(11-dodecoxy-11-oxoundecoxy)-4-methoxyphenoxy]undecanoate
CID 58828272
ethyl 2-hydroxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoate
CID 142194138
3-methoxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
CID 91601490
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 7946721
3-[2-methyl-4-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate
CID 170186197
2-butoxy-5-methoxybenzoic acid
CID 43213162

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-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-[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) is 3-[4-methoxy-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-[4-methoxy-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-[4-methoxy-2-[3-[2-methyl-3-(4-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenoxy]propyl 2-methyl-3-(4-phenylphenoxy)prop-2-enoate is COc1ccc(OCCCOC(=O)C(C)=COc2ccc(-c3ccccc3)cc2)c(OCCCOC(=O)C(C)=COc2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of 3-[4-methoxy-2-[3-[2-methyl-3-(4-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenoxy]propyl 2-methyl-3-(4-phenylphenoxy)prop-2-enoate?
The InChIKey is UKSACXAINNAHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44O9/c1-33(31-53-39-20-16-37(17-21-39)35-12-6-4-7-13-35)44(46)51-28-10-26-49-42-25-24-41(48-3)30-43(42)50-27-11-29-52-45(47)34(2)32-54-40-22-18-38(19-23-40)36-14-8-5-9-15-36/h4-9,12-25,30-32H,10-11,26-29H2,1-3H3.
What are the key properties of 3-[4-methoxy-2-[3-[2-methyl-3-(4-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenoxy]propyl 2-methyl-3-(4-phenylphenoxy)prop-2-enoate?
3-[4-methoxy-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 728.84 g/mol, XLogP of 9.62, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-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 68951964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).