[4-(4-cyanophenyl)phenyl] 4-[4-(2-prop-2-enoyloxyethynoxy)butyl]benzoate

C29H23NO5 — CID 59095187

IUPAC[4-(4-cyanophenyl)phenyl] 4-[4-(2-prop-2-enoyloxyethynoxy)butyl]benzoate
SMILESC=CC(=O)OC#COCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C29H23NO5/c1-2-28(31)34-20-19-33-18-4-3-5-22-6-12-26(13-7-22)29(32)35-27-16-14-25(15-17-27)24-10-8-23(21-30)9-11-24/h2,6-17H,1,3-5,18H2
InChIKeyJBGMUWYHAIZIMS-UHFFFAOYSA-N
MW465.51 g/mol
LogP5.43
Rot. Bonds9

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

[4-(4-cyanophenyl)phenyl] 4-[4-(2-prop-2-enoyloxyethynoxy)butyl]benzoate (PubChem CID 59095187) has the molecular formula C29H23NO5 and a molecular weight of 465.51 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 4-[4-(2-prop-2-enoyloxyethynoxy)butyl]benzoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 4-[4-(2-prop-2-enoyloxyethynoxy)butyl]benzoate
PubChem CID59095187
Molecular FormulaC29H23NO5
Molecular Weight465.51 g/mol
Exact Mass465.16
IUPAC Name[4-(4-cyanophenyl)phenyl] 4-[4-(2-prop-2-enoyloxyethynoxy)butyl]benzoate
SMILESC=CC(=O)OC#COCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C29H23NO5/c1-2-28(31)34-20-19-33-18-4-3-5-22-6-12-26(13-7-22)29(32)35-27-16-14-25(15-17-27)24-10-8-23(21-30)9-11-24/h2,6-17H,1,3-5,18H2
InChIKeyJBGMUWYHAIZIMS-UHFFFAOYSA-N
XLogP5.43
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 55.43
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921
(4-ethoxyphenyl) 4-[6-[4-(4-cyanophenyl)phenyl]hexoxy]benzoate
CID 132961428
[4-(7-prop-2-enoyloxyheptoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401535
[4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401537
CID 157384358
CID 157384358
[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
CID 46864020
(4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 58234144
(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 59768911
[4-[6-[4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]phenoxy]hexoxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
CID 20724288
(4-ethenylphenyl) 4-(4-cyanophenyl)benzoate
CID 134412865
[4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate
CID 100958797

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 4-[4-(2-prop-2-enoyloxyethynoxy)butyl]benzoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 4-[4-(2-prop-2-enoyloxyethynoxy)butyl]benzoate (CID 59095187) is [4-(4-cyanophenyl)phenyl] 4-[4-(2-prop-2-enoyloxyethynoxy)butyl]benzoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 4-[4-(2-prop-2-enoyloxyethynoxy)butyl]benzoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 4-[4-(2-prop-2-enoyloxyethynoxy)butyl]benzoate is C=CC(=O)OC#COCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 4-[4-(2-prop-2-enoyloxyethynoxy)butyl]benzoate?
The InChIKey is JBGMUWYHAIZIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO5/c1-2-28(31)34-20-19-33-18-4-3-5-22-6-12-26(13-7-22)29(32)35-27-16-14-25(15-17-27)24-10-8-23(21-30)9-11-24/h2,6-17H,1,3-5,18H2.
What are the key properties of [4-(4-cyanophenyl)phenyl] 4-[4-(2-prop-2-enoyloxyethynoxy)butyl]benzoate?
[4-(4-cyanophenyl)phenyl] 4-[4-(2-prop-2-enoyloxyethynoxy)butyl]benzoate has a molecular weight of 465.51 g/mol, XLogP of 5.43, 9 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-(2-prop-2-enoyloxyethynoxy)butyl]benzoate is sourced from PubChem (CID 59095187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).