(E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile

C22H15NO2 — CID 110191204

IUPAC(E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(Oc2ccccc2)c1)C(=O)c1ccccc1
InChIInChI=1S/C22H15NO2/c23-16-19(22(24)18-9-3-1-4-10-18)14-17-8-7-13-21(15-17)25-20-11-5-2-6-12-20/h1-15H/b19-14+
InChIKeyNNNOYGIUWHGJMM-XMHGGMMESA-N
MW325.37 g/mol
LogP5.27
Rot. Bonds5

About (E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile

(E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile (PubChem CID 110191204) has the molecular formula C22H15NO2 and a molecular weight of 325.37 g/mol. Its IUPAC name is (E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile
PubChem CID110191204
Molecular FormulaC22H15NO2
Molecular Weight325.37 g/mol
Exact Mass325.11
IUPAC Name(E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(Oc2ccccc2)c1)C(=O)c1ccccc1
InChIInChI=1S/C22H15NO2/c23-16-19(22(24)18-9-3-1-4-10-18)14-17-8-7-13-21(15-17)25-20-11-5-2-6-12-20/h1-15H/b19-14+
InChIKeyNNNOYGIUWHGJMM-XMHGGMMESA-N
XLogP5.27
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.37
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-(3-phenoxyphenyl)prop-2-enamide
CID 3559677
2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile
CID 76888719
(E)-2-(furan-2-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 9335436
[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 2-chlorobenzoate
CID 94844498
(E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile
CID 21381998
4-[[(Z)-2-cyano-3-(3-phenoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 1280016
(Z)-2-cyano-N-(2-fluorophenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 124656696
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 9334578
(Z)-3-(4-phenoxyphenyl)-2-(4-propylbenzoyl)prop-2-enenitrile
CID 92955739
(Z)-2-cyano-N-(3,4-dimethylphenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 94841572
(E)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile
CID 21381885
(E)-2-(3-nitrobenzoyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
CID 21381550

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile (CID 110191204) is (E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile is N#C/C(=C\c1cccc(Oc2ccccc2)c1)C(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile?
The InChIKey is NNNOYGIUWHGJMM-XMHGGMMESA-N. The full InChI is InChI=1S/C22H15NO2/c23-16-19(22(24)18-9-3-1-4-10-18)14-17-8-7-13-21(15-17)25-20-11-5-2-6-12-20/h1-15H/b19-14+.
What are the key properties of (E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile?
(E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile has a molecular weight of 325.37 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 110191204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).