(3-benzoyl-5-methylphenyl)-cyclohexa-1,5-dien-1-ylmethanone

C21H18O2 — CID 144619671

IUPAC(3-benzoyl-5-methylphenyl)-cyclohexa-1,5-dien-1-ylmethanone
SMILESCc1cc(C(=O)C2=CCCC=C2)cc(C(=O)c2ccccc2)c1
InChIInChI=1S/C21H18O2/c1-15-12-18(20(22)16-8-4-2-5-9-16)14-19(13-15)21(23)17-10-6-3-7-11-17/h2,4-6,8-14H,3,7H2,1H3
InChIKeyVCEUIWMOUIPJTR-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.69
Rot. Bonds4

About (3-benzoyl-5-methylphenyl)-cyclohexa-1,5-dien-1-ylmethanone

(3-benzoyl-5-methylphenyl)-cyclohexa-1,5-dien-1-ylmethanone (PubChem CID 144619671) has the molecular formula C21H18O2 and a molecular weight of 302.37 g/mol. Its IUPAC name is (3-benzoyl-5-methylphenyl)-cyclohexa-1,5-dien-1-ylmethanone.

Molecular Properties

Compound Name(3-benzoyl-5-methylphenyl)-cyclohexa-1,5-dien-1-ylmethanone
PubChem CID144619671
Molecular FormulaC21H18O2
Molecular Weight302.37 g/mol
Exact Mass302.13
IUPAC Name(3-benzoyl-5-methylphenyl)-cyclohexa-1,5-dien-1-ylmethanone
SMILESCc1cc(C(=O)C2=CCCC=C2)cc(C(=O)c2ccccc2)c1
InChIInChI=1S/C21H18O2/c1-15-12-18(20(22)16-8-4-2-5-9-16)14-19(13-15)21(23)17-10-6-3-7-11-17/h2,4-6,8-14H,3,7H2,1H3
InChIKeyVCEUIWMOUIPJTR-UHFFFAOYSA-N
XLogP4.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

anthracen-2-yl(cyclohexa-1,5-dien-1-yl)methanone
CID 126606855
2-[3-(cyclohexa-1,5-diene-1-carbonyl)phenyl]butanoic acid
CID 155066506
carbanide;cyclohexa-1,5-dien-1-yl(phenyl)methanone;yttrium
CID 176944216
2-[cyclohexa-1,5-dien-1-yl(phenyl)methylidene]propanedinitrile
CID 143467248
1-cyclohexa-1,5-dien-1-yl-N-methyl-1-phenylmethanimine
CID 142890408
[4-(cyclohexa-1,5-diene-1-carbonyl)phenyl] 2-methylprop-2-enoate
CID 69301341
butane-2,3-diol;diphenylmethanone
CID 175235923
(3-benzoylphenyl)-phenylmethanone;ethane
CID 145125865
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
diphenylmethanone;ethane;toluene
CID 157406780
acetic acid;diphenylmethanone;hydrate
CID 161284686
bis(3,5-dimethylphenyl)methanone
CID 15640171

Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-5-methylphenyl)-cyclohexa-1,5-dien-1-ylmethanone?
The IUPAC name of (3-benzoyl-5-methylphenyl)-cyclohexa-1,5-dien-1-ylmethanone (CID 144619671) is (3-benzoyl-5-methylphenyl)-cyclohexa-1,5-dien-1-ylmethanone.
What is the SMILES notation for (3-benzoyl-5-methylphenyl)-cyclohexa-1,5-dien-1-ylmethanone?
The canonical SMILES for (3-benzoyl-5-methylphenyl)-cyclohexa-1,5-dien-1-ylmethanone is Cc1cc(C(=O)C2=CCCC=C2)cc(C(=O)c2ccccc2)c1.
What is the InChIKey of (3-benzoyl-5-methylphenyl)-cyclohexa-1,5-dien-1-ylmethanone?
The InChIKey is VCEUIWMOUIPJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2/c1-15-12-18(20(22)16-8-4-2-5-9-16)14-19(13-15)21(23)17-10-6-3-7-11-17/h2,4-6,8-14H,3,7H2,1H3.
What are the key properties of (3-benzoyl-5-methylphenyl)-cyclohexa-1,5-dien-1-ylmethanone?
(3-benzoyl-5-methylphenyl)-cyclohexa-1,5-dien-1-ylmethanone has a molecular weight of 302.37 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyl-5-methylphenyl)-cyclohexa-1,5-dien-1-ylmethanone is sourced from PubChem (CID 144619671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).