[4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate

C26H27NO6 — CID 102401537

IUPAC[4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate
SMILESC=CC(=O)OCCCCCCCCOC(=O)c1ccc(OC(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C26H27NO6/c1-2-24(28)31-17-7-5-3-4-6-8-18-32-25(29)21-13-15-23(16-14-21)33-26(30)22-11-9-20(19-27)10-12-22/h2,9-16H,1,3-8,17-18H2
InChIKeyOKXGGRCAIDBBBW-UHFFFAOYSA-N
MW449.50 g/mol
LogP5.00
Rot. Bonds13

About [4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate

[4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate (PubChem CID 102401537) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is [4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate
PubChem CID102401537
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name[4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate
SMILESC=CC(=O)OCCCCCCCCOC(=O)c1ccc(OC(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C26H27NO6/c1-2-24(28)31-17-7-5-3-4-6-8-18-32-25(29)21-13-15-23(16-14-21)33-26(30)22-11-9-20(19-27)10-12-22/h2,9-16H,1,3-8,17-18H2
InChIKeyOKXGGRCAIDBBBW-UHFFFAOYSA-N
XLogP5.00
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

[4-(7-prop-2-enoyloxyheptoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401535
(4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 58234144
(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 59768911
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921
[4-[4-cyano-2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 18979510
[4-(2-hydroxyethoxycarbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 168764528
[4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate
CID 100958797
[4-(4-cyanophenyl)phenyl] 3-methyl-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 158835098
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352

Frequently Asked Questions

What is the IUPAC name of [4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate?
The IUPAC name of [4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate (CID 102401537) is [4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate.
What is the SMILES notation for [4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate?
The canonical SMILES for [4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate is C=CC(=O)OCCCCCCCCOC(=O)c1ccc(OC(=O)c2ccc(C#N)cc2)cc1.
What is the InChIKey of [4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate?
The InChIKey is OKXGGRCAIDBBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6/c1-2-24(28)31-17-7-5-3-4-6-8-18-32-25(29)21-13-15-23(16-14-21)33-26(30)22-11-9-20(19-27)10-12-22/h2,9-16H,1,3-8,17-18H2.
What are the key properties of [4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate?
[4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate has a molecular weight of 449.50 g/mol, XLogP of 5.00, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate is sourced from PubChem (CID 102401537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).