4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one

C21H18O — CID 20709961

IUPAC4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one
SMILESCc1ccc(C(=C2C=CC(=O)C=C2)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H18O/c1-15-3-7-17(8-4-15)21(18-9-5-16(2)6-10-18)19-11-13-20(22)14-12-19/h3-14H,1-2H3
InChIKeyVLWMAYSADNNYIW-UHFFFAOYSA-N
MW286.37 g/mol
LogP4.80
Rot. Bonds2

About 4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one

4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 20709961) has the molecular formula C21H18O and a molecular weight of 286.37 g/mol. Its IUPAC name is 4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one
PubChem CID20709961
Molecular FormulaC21H18O
Molecular Weight286.37 g/mol
Exact Mass286.14
IUPAC Name4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one
SMILESCc1ccc(C(=C2C=CC(=O)C=C2)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H18O/c1-15-3-7-17(8-4-15)21(18-9-5-16(2)6-10-18)19-11-13-20(22)14-12-19/h3-14H,1-2H3
InChIKeyVLWMAYSADNNYIW-UHFFFAOYSA-N
XLogP4.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

benzene-1,4-diol;cyclohexa-2,5-diene-1,4-dione;methane;4-methylphenol;molecular oxygen
CID 160621993
tris(cyclohexa-2,5-diene-1,4-dione);ethane;methane;molecular iodine;bis(1,4-xylene);ditriiodide;hydroiodide
CID 159704406
4-[benzo[de]isoquinolin-2-ium-5-yl-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]phenolate
CID 101453830
(2-methylphenyl)-(4-methylphenyl)methanone
CID 6613295
(2-methylphenyl)-(4-methylphenyl)methanethione
CID 54442832
cyclohexa-2,5-diene-1,4-dione;ethane
CID 91596056
alumane;4-methylbenzoic acid
CID 173230362
indigane;4-methylbenzoic acid
CID 173230327
sodium 4-methylbenzoic acid
CID 164511663
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
ethane;4-methylbenzoyl iodide
CID 142151570
CID 158355468
CID 158355468

Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one (CID 20709961) is 4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one is Cc1ccc(C(=C2C=CC(=O)C=C2)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is VLWMAYSADNNYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O/c1-15-3-7-17(8-4-15)21(18-9-5-16(2)6-10-18)19-11-13-20(22)14-12-19/h3-14H,1-2H3.
What are the key properties of 4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one?
4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 286.37 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20709961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).