3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile

C26H16N2O2 — CID 56795978

IUPAC3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile
SMILESN#Cc1cccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cccc(C#N)c3)cc2)c1
InChIInChI=1S/C26H16N2O2/c27-17-21-3-1-5-23(15-21)25(29)13-11-19-7-9-20(10-8-19)12-14-26(30)24-6-2-4-22(16-24)18-28/h1-16H/b13-11+,14-12+
InChIKeyUBTXMIPXDVKZMO-PHEQNACWSA-N
MW388.43 g/mol
LogP5.22
Rot. Bonds6

About 3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile

3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile (PubChem CID 56795978) has the molecular formula C26H16N2O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile
PubChem CID56795978
Molecular FormulaC26H16N2O2
Molecular Weight388.43 g/mol
Exact Mass388.12
IUPAC Name3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile
SMILESN#Cc1cccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cccc(C#N)c3)cc2)c1
InChIInChI=1S/C26H16N2O2/c27-17-21-3-1-5-23(15-21)25(29)13-11-19-7-9-20(10-8-19)12-14-26(30)24-6-2-4-22(16-24)18-28/h1-16H/b13-11+,14-12+
InChIKeyUBTXMIPXDVKZMO-PHEQNACWSA-N
XLogP5.22
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile
CID 52643863
3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzonitrile
CID 52643746
3-[3-(4-butoxyphenyl)prop-2-enoyl]benzonitrile
CID 75891011
3-[(E)-3-(3-bromophenyl)prop-2-enoyl]benzonitrile
CID 52643867
3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]benzonitrile
CID 52643763
3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 54607419
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 76862992
4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile
CID 5145404
3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 52643830
4-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 4811071
3-[(E)-3-(4-tert-butylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 75459966
3-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 25468290

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile?
The IUPAC name of 3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile (CID 56795978) is 3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile.
What is the SMILES notation for 3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile?
The canonical SMILES for 3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile is N#Cc1cccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cccc(C#N)c3)cc2)c1.
What is the InChIKey of 3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile?
The InChIKey is UBTXMIPXDVKZMO-PHEQNACWSA-N. The full InChI is InChI=1S/C26H16N2O2/c27-17-21-3-1-5-23(15-21)25(29)13-11-19-7-9-20(10-8-19)12-14-26(30)24-6-2-4-22(16-24)18-28/h1-16H/b13-11+,14-12+.
What are the key properties of 3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile?
3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile has a molecular weight of 388.43 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile is sourced from PubChem (CID 56795978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).