[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

C27H23NO5 — CID 59748502

IUPAC[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C27H23NO5/c1-2-26(29)32-18-4-3-17-31-24-13-11-23(12-14-24)27(30)33-25-15-9-22(10-16-25)21-7-5-20(19-28)6-8-21/h2,5-16H,1,3-4,17-18H2
InChIKeyBHJPYAJRJAEFNQ-UHFFFAOYSA-N
MW441.48 g/mol
LogP5.33
Rot. Bonds10

About [4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 59748502) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
PubChem CID59748502
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C27H23NO5/c1-2-26(29)32-18-4-3-17-31-24-13-11-23(12-14-24)27(30)33-25-15-9-22(10-16-25)21-7-5-20(19-28)6-8-21/h2,5-16H,1,3-4,17-18H2
InChIKeyBHJPYAJRJAEFNQ-UHFFFAOYSA-N
XLogP5.33
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921
(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 59768911
[4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401537
[4-(7-prop-2-enoyloxyheptoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401535
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
(4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 58234144
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
[4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate
CID 100958797
2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 22709074
[4-[4-cyano-2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 18979510
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (CID 59748502) is [4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The InChIKey is BHJPYAJRJAEFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5/c1-2-26(29)32-18-4-3-17-31-24-13-11-23(12-14-24)27(30)33-25-15-9-22(10-16-25)21-7-5-20(19-28)6-8-21/h2,5-16H,1,3-4,17-18H2.
What are the key properties of [4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 441.48 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 59748502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).