(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate

C20H17NO5 — CID 59768911

IUPAC(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H17NO5/c1-2-19(22)25-13-3-12-24-17-10-6-16(7-11-17)20(23)26-18-8-4-15(14-21)5-9-18/h2,4-11H,1,3,12-13H2
InChIKeyKBNLPFYPXWXYGA-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.28
Rot. Bonds8

About (4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate

(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate (PubChem CID 59768911) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is (4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
PubChem CID59768911
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H17NO5/c1-2-19(22)25-13-3-12-24-17-10-6-16(7-11-17)20(23)26-18-8-4-15(14-21)5-9-18/h2,4-11H,1,3,12-13H2
InChIKeyKBNLPFYPXWXYGA-UHFFFAOYSA-N
XLogP3.28
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.28
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-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
[4-(7-prop-2-enoyloxyheptoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401535
[4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401537
(4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 58234144
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[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
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[9-[2-(4-cyanophenyl)ethynyl]-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 25262112
[4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate
CID 100958797
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate?
The IUPAC name of (4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate (CID 59768911) is (4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate.
What is the SMILES notation for (4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate?
The canonical SMILES for (4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate is C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of (4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate?
The InChIKey is KBNLPFYPXWXYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-2-19(22)25-13-3-12-24-17-10-6-16(7-11-17)20(23)26-18-8-4-15(14-21)5-9-18/h2,4-11H,1,3,12-13H2.
What are the key properties of (4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate?
(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate has a molecular weight of 351.36 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate is sourced from PubChem (CID 59768911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).