5-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]butyl] 1-O-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 2-ethyl-2,4-dimethylpentanedioate

C48H45NO9 — CID 59668531

IUPAC5-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]butyl] 1-O-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 2-ethyl-2,4-dimethylpentanedioate
SMILESCCC(C)(CC(C)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)C(=O)Oc1ccc(OC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C48H45NO9/c1-4-48(3,47(53)58-43-27-25-41(26-28-43)56-44(50)29-14-35-10-6-5-7-11-35)32-34(2)45(51)55-31-9-8-30-54-40-21-19-39(20-22-40)46(52)57-42-23-17-38(18-24-42)37-15-12-36(33-49)13-16-37/h5-7,10-29,34H,4,8-9,30-32H2,1-3H3/b29-14+
InChIKeyUHJZUYSKOBHMGT-IPPBACCNSA-N
MW779.89 g/mol
LogP9.81
Rot. Bonds18

About 5-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]butyl] 1-O-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 2-ethyl-2,4-dimethylpentanedioate

5-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]butyl] 1-O-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 2-ethyl-2,4-dimethylpentanedioate (PubChem CID 59668531) has the molecular formula C48H45NO9 and a molecular weight of 779.89 g/mol. Its IUPAC name is 5-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]butyl] 1-O-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 2-ethyl-2,4-dimethylpentanedioate.

Molecular Properties

Compound Name5-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]butyl] 1-O-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 2-ethyl-2,4-dimethylpentanedioate
PubChem CID59668531
Molecular FormulaC48H45NO9
Molecular Weight779.89 g/mol
Exact Mass779.31
IUPAC Name5-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]butyl] 1-O-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 2-ethyl-2,4-dimethylpentanedioate
SMILESCCC(C)(CC(C)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)C(=O)Oc1ccc(OC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C48H45NO9/c1-4-48(3,47(53)58-43-27-25-41(26-28-43)56-44(50)29-14-35-10-6-5-7-11-35)32-34(2)45(51)55-31-9-8-30-54-40-21-19-39(20-22-40)46(52)57-42-23-17-38(18-24-42)37-15-12-36(33-49)13-16-37/h5-7,10-29,34H,4,8-9,30-32H2,1-3H3/b29-14+
InChIKeyUHJZUYSKOBHMGT-IPPBACCNSA-N
XLogP9.81
TPSA138.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.89
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 5-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]butyl] 1-O-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 2-ethyl-2,4-dimethylpentanedioate with MolForge

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Related Compounds

(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate
CID 165103149
[4-[[(3R,3aR,6S,6aR)-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 58264564
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 101373256
[4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate
CID 144526746
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
[4-[5-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 76574853
5-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 1-O-[4-(4-cyanophenyl)phenyl] 2-ethyl-4-methylpentanedioate
CID 91607334
[4-[(E)-3-oxo-3-pentoxyprop-1-enyl]phenyl] 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate
CID 121473977
4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate
CID 168764558
[4-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]phenyl] 4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]benzoate
CID 76574843
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate;phenol
CID 67197364

Frequently Asked Questions

What is the IUPAC name of 5-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]butyl] 1-O-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 2-ethyl-2,4-dimethylpentanedioate?
The IUPAC name of 5-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]butyl] 1-O-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 2-ethyl-2,4-dimethylpentanedioate (CID 59668531) is 5-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]butyl] 1-O-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 2-ethyl-2,4-dimethylpentanedioate.
What is the SMILES notation for 5-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]butyl] 1-O-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 2-ethyl-2,4-dimethylpentanedioate?
The canonical SMILES for 5-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]butyl] 1-O-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 2-ethyl-2,4-dimethylpentanedioate is CCC(C)(CC(C)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)C(=O)Oc1ccc(OC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of 5-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]butyl] 1-O-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 2-ethyl-2,4-dimethylpentanedioate?
The InChIKey is UHJZUYSKOBHMGT-IPPBACCNSA-N. The full InChI is InChI=1S/C48H45NO9/c1-4-48(3,47(53)58-43-27-25-41(26-28-43)56-44(50)29-14-35-10-6-5-7-11-35)32-34(2)45(51)55-31-9-8-30-54-40-21-19-39(20-22-40)46(52)57-42-23-17-38(18-24-42)37-15-12-36(33-49)13-16-37/h5-7,10-29,34H,4,8-9,30-32H2,1-3H3/b29-14+.
What are the key properties of 5-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]butyl] 1-O-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 2-ethyl-2,4-dimethylpentanedioate?
5-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]butyl] 1-O-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 2-ethyl-2,4-dimethylpentanedioate has a molecular weight of 779.89 g/mol, XLogP of 9.81, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]butyl] 1-O-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 2-ethyl-2,4-dimethylpentanedioate is sourced from PubChem (CID 59668531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).