1-(6-benzylidenecyclohexa-2,4-dien-1-yl)-3-phenylprop-2-en-1-one;palladium

C22H18OPd — CID 175249285

IUPAC1-(6-benzylidenecyclohexa-2,4-dien-1-yl)-3-phenylprop-2-en-1-one;palladium
SMILESO=C(C=Cc1ccccc1)C1C=CC=CC1=Cc1ccccc1.[Pd]
InChIInChI=1S/C22H18O.Pd/c23-22(16-15-18-9-3-1-4-10-18)21-14-8-7-13-20(21)17-19-11-5-2-6-12-19;/h1-17,21H;
InChIKeyHJNOCFWXEMKOPT-UHFFFAOYSA-N
MW404.81 g/mol
LogP5.09
Rot. Bonds4

About 1-(6-benzylidenecyclohexa-2,4-dien-1-yl)-3-phenylprop-2-en-1-one;palladium

1-(6-benzylidenecyclohexa-2,4-dien-1-yl)-3-phenylprop-2-en-1-one;palladium (PubChem CID 175249285) has the molecular formula C22H18OPd and a molecular weight of 404.81 g/mol. Its IUPAC name is 1-(6-benzylidenecyclohexa-2,4-dien-1-yl)-3-phenylprop-2-en-1-one;palladium.

Molecular Properties

Compound Name1-(6-benzylidenecyclohexa-2,4-dien-1-yl)-3-phenylprop-2-en-1-one;palladium
PubChem CID175249285
Molecular FormulaC22H18OPd
Molecular Weight404.81 g/mol
Exact Mass404.04
IUPAC Name1-(6-benzylidenecyclohexa-2,4-dien-1-yl)-3-phenylprop-2-en-1-one;palladium
SMILESO=C(C=Cc1ccccc1)C1C=CC=CC1=Cc1ccccc1.[Pd]
InChIInChI=1S/C22H18O.Pd/c23-22(16-15-18-9-3-1-4-10-18)21-14-8-7-13-20(21)17-19-11-5-2-6-12-19;/h1-17,21H;
InChIKeyHJNOCFWXEMKOPT-UHFFFAOYSA-N
XLogP5.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.81
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040
tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
CID 140752753
6-benzylidene-N,N-dichlorocyclohexa-2,4-dien-1-amine
CID 140966794
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
[6-(chloromethylidene)cyclohexa-2,4-dien-1-yl]-phenylmethanone
CID 154101904
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
1,5-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 70139846
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077

Frequently Asked Questions

What is the IUPAC name of 1-(6-benzylidenecyclohexa-2,4-dien-1-yl)-3-phenylprop-2-en-1-one;palladium?
The IUPAC name of 1-(6-benzylidenecyclohexa-2,4-dien-1-yl)-3-phenylprop-2-en-1-one;palladium (CID 175249285) is 1-(6-benzylidenecyclohexa-2,4-dien-1-yl)-3-phenylprop-2-en-1-one;palladium.
What is the SMILES notation for 1-(6-benzylidenecyclohexa-2,4-dien-1-yl)-3-phenylprop-2-en-1-one;palladium?
The canonical SMILES for 1-(6-benzylidenecyclohexa-2,4-dien-1-yl)-3-phenylprop-2-en-1-one;palladium is O=C(C=Cc1ccccc1)C1C=CC=CC1=Cc1ccccc1.[Pd].
What is the InChIKey of 1-(6-benzylidenecyclohexa-2,4-dien-1-yl)-3-phenylprop-2-en-1-one;palladium?
The InChIKey is HJNOCFWXEMKOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O.Pd/c23-22(16-15-18-9-3-1-4-10-18)21-14-8-7-13-20(21)17-19-11-5-2-6-12-19;/h1-17,21H;.
What are the key properties of 1-(6-benzylidenecyclohexa-2,4-dien-1-yl)-3-phenylprop-2-en-1-one;palladium?
1-(6-benzylidenecyclohexa-2,4-dien-1-yl)-3-phenylprop-2-en-1-one;palladium has a molecular weight of 404.81 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-benzylidenecyclohexa-2,4-dien-1-yl)-3-phenylprop-2-en-1-one;palladium is sourced from PubChem (CID 175249285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).