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

C18H15NO — CID 25468290

IUPAC3-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzonitrile
SMILESCCc1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1
InChIInChI=1S/C18H15NO/c1-2-14-6-9-17(10-7-14)18(20)11-8-15-4-3-5-16(12-15)13-19/h3-12H,2H2,1H3/b11-8+
InChIKeyCGOZMWZCQVLVER-DHZHZOJOSA-N
MW261.32 g/mol
LogP4.02
Rot. Bonds4

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

3-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzonitrile (PubChem CID 25468290) has the molecular formula C18H15NO and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzonitrile
PubChem CID25468290
Molecular FormulaC18H15NO
Molecular Weight261.32 g/mol
Exact Mass261.12
IUPAC Name3-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzonitrile
SMILESCCc1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1
InChIInChI=1S/C18H15NO/c1-2-14-6-9-17(10-7-14)18(20)11-8-15-4-3-5-16(12-15)13-19/h3-12H,2H2,1H3/b11-8+
InChIKeyCGOZMWZCQVLVER-DHZHZOJOSA-N
XLogP4.02
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 54.02
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-tert-butylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 75459966
1-(4-ethylphenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 131632623
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]benzonitrile
CID 52643763
3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile
CID 56795978
3-[(E)-3-(3-bromophenyl)prop-2-enoyl]benzonitrile
CID 52643867
3-[[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile
CID 52643102
(Z)-3-(3-cyanophenyl)prop-2-enoate
CID 86306265
propyl 3-(3-cyanophenyl)prop-2-enoate
CID 112727938
4-[3-(3-cyanophenyl)prop-2-enoyl]thiophene-2-carboxylic acid
CID 71878359
4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 9448299

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 3-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzonitrile (CID 25468290) is 3-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 3-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 3-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzonitrile is CCc1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is CGOZMWZCQVLVER-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H15NO/c1-2-14-6-9-17(10-7-14)18(20)11-8-15-4-3-5-16(12-15)13-19/h3-12H,2H2,1H3/b11-8+.
What are the key properties of 3-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzonitrile?
3-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 261.32 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 25468290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).