[4-(4-cyanophenyl)phenyl] (E)-but-2-enoate

C17H13NO2 — CID 101034171

IUPAC[4-(4-cyanophenyl)phenyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H13NO2/c1-2-3-17(19)20-16-10-8-15(9-11-16)14-6-4-13(12-18)5-7-14/h2-11H,1H3/b3-2+
InChIKeyMLPYISIKSJURGO-NSCUHMNNSA-N
MW263.30 g/mol
LogP3.71
Rot. Bonds3

About [4-(4-cyanophenyl)phenyl] (E)-but-2-enoate

[4-(4-cyanophenyl)phenyl] (E)-but-2-enoate (PubChem CID 101034171) has the molecular formula C17H13NO2 and a molecular weight of 263.30 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] (E)-but-2-enoate
PubChem CID101034171
Molecular FormulaC17H13NO2
Molecular Weight263.30 g/mol
Exact Mass263.09
IUPAC Name[4-(4-cyanophenyl)phenyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H13NO2/c1-2-3-17(19)20-16-10-8-15(9-11-16)14-6-4-13(12-18)5-7-14/h2-11H,1H3/b3-2+
InChIKeyMLPYISIKSJURGO-NSCUHMNNSA-N
XLogP3.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 4117354
[4-[4-[(E)-but-2-enoyl]oxybenzoyl]phenyl] (E)-but-2-enoate
CID 6263942
4-[4-[(E)-but-2-enoxy]phenyl]benzonitrile
CID 70154357
methyl 4-[(E)-3-(4-cyanophenoxy)-3-oxoprop-1-enyl]benzoate
CID 8765861
[4-(4-cyanophenyl)phenyl] 2-(4-ethoxyphenoxy)acetate
CID 4222030
(4-cyanophenyl) propanoate
CID 643285
(4-ethenylphenyl) 4-(4-cyanophenyl)benzoate
CID 134412865
4-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate
CID 58234140
[4-(4-cyanophenyl)cyclohexyl] but-2-enoate
CID 54231176
(4-cyanophenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765921
4-but-2-enoyloxybenzenesulfonic acid
CID 56635705
[4-(4-cyanophenyl)phenyl] 3,5-difluorobenzoate
CID 3949766

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] (E)-but-2-enoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] (E)-but-2-enoate (CID 101034171) is [4-(4-cyanophenyl)phenyl] (E)-but-2-enoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] (E)-but-2-enoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] (E)-but-2-enoate is C/C=C/C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] (E)-but-2-enoate?
The InChIKey is MLPYISIKSJURGO-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H13NO2/c1-2-3-17(19)20-16-10-8-15(9-11-16)14-6-4-13(12-18)5-7-14/h2-11H,1H3/b3-2+.
What are the key properties of [4-(4-cyanophenyl)phenyl] (E)-but-2-enoate?
[4-(4-cyanophenyl)phenyl] (E)-but-2-enoate has a molecular weight of 263.30 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] (E)-but-2-enoate is sourced from PubChem (CID 101034171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).