3-[(E)-3-(4-tert-butylphenyl)-3-oxoprop-1-enyl]benzonitrile

C20H19NO — CID 75459966

IUPAC3-[(E)-3-(4-tert-butylphenyl)-3-oxoprop-1-enyl]benzonitrile
SMILESCC(C)(C)c1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1
InChIInChI=1S/C20H19NO/c1-20(2,3)18-10-8-17(9-11-18)19(22)12-7-15-5-4-6-16(13-15)14-21/h4-13H,1-3H3/b12-7+
InChIKeyCAJFLRRHPKSFMK-KPKJPENVSA-N
MW289.38 g/mol
LogP4.75
Rot. Bonds3

About 3-[(E)-3-(4-tert-butylphenyl)-3-oxoprop-1-enyl]benzonitrile

3-[(E)-3-(4-tert-butylphenyl)-3-oxoprop-1-enyl]benzonitrile (PubChem CID 75459966) has the molecular formula C20H19NO and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[(E)-3-(4-tert-butylphenyl)-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-3-(4-tert-butylphenyl)-3-oxoprop-1-enyl]benzonitrile
PubChem CID75459966
Molecular FormulaC20H19NO
Molecular Weight289.38 g/mol
Exact Mass289.15
IUPAC Name3-[(E)-3-(4-tert-butylphenyl)-3-oxoprop-1-enyl]benzonitrile
SMILESCC(C)(C)c1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1
InChIInChI=1S/C20H19NO/c1-20(2,3)18-10-8-17(9-11-18)19(22)12-7-15-5-4-6-16(13-15)14-21/h4-13H,1-3H3/b12-7+
InChIKeyCAJFLRRHPKSFMK-KPKJPENVSA-N
XLogP4.75
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 54607419
3-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 25468290
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
(E)-1-(4-tert-butylphenyl)-3-phenylprop-2-en-1-one
CID 6156309
3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile
CID 56795978
1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5097117
3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzonitrile
CID 52643746
(Z)-1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 92959069
3-[(E)-3-(3-bromophenyl)prop-2-enoyl]benzonitrile
CID 52643867
3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]benzonitrile
CID 52643763
(Z)-3-(3-cyanophenyl)prop-2-enoate
CID 86306265
4-[3-(3-cyanophenyl)prop-2-enoyl]thiophene-2-carboxylic acid
CID 71878359

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-tert-butylphenyl)-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 3-[(E)-3-(4-tert-butylphenyl)-3-oxoprop-1-enyl]benzonitrile (CID 75459966) is 3-[(E)-3-(4-tert-butylphenyl)-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 3-[(E)-3-(4-tert-butylphenyl)-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 3-[(E)-3-(4-tert-butylphenyl)-3-oxoprop-1-enyl]benzonitrile is CC(C)(C)c1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[(E)-3-(4-tert-butylphenyl)-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is CAJFLRRHPKSFMK-KPKJPENVSA-N. The full InChI is InChI=1S/C20H19NO/c1-20(2,3)18-10-8-17(9-11-18)19(22)12-7-15-5-4-6-16(13-15)14-21/h4-13H,1-3H3/b12-7+.
What are the key properties of 3-[(E)-3-(4-tert-butylphenyl)-3-oxoprop-1-enyl]benzonitrile?
3-[(E)-3-(4-tert-butylphenyl)-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 289.38 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-tert-butylphenyl)-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 75459966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).