[2-(3-tert-butylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone

C22H22O — CID 154426465

IUPAC[2-(3-tert-butylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone
SMILESCC(C)(C)C1=CC(c2ccccc2C(=O)c2ccccc2)C=C1
InChIInChI=1S/C22H22O/c1-22(2,3)18-14-13-17(15-18)19-11-7-8-12-20(19)21(23)16-9-5-4-6-10-16/h4-15,17H,1-3H3
InChIKeyDBDDYCHJNITGSR-UHFFFAOYSA-N
MW302.42 g/mol
LogP5.54
Rot. Bonds3

About [2-(3-tert-butylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone

[2-(3-tert-butylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone (PubChem CID 154426465) has the molecular formula C22H22O and a molecular weight of 302.42 g/mol. Its IUPAC name is [2-(3-tert-butylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-(3-tert-butylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone
PubChem CID154426465
Molecular FormulaC22H22O
Molecular Weight302.42 g/mol
Exact Mass302.17
IUPAC Name[2-(3-tert-butylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone
SMILESCC(C)(C)C1=CC(c2ccccc2C(=O)c2ccccc2)C=C1
InChIInChI=1S/C22H22O/c1-22(2,3)18-14-13-17(15-18)19-11-7-8-12-20(19)21(23)16-9-5-4-6-10-16/h4-15,17H,1-3H3
InChIKeyDBDDYCHJNITGSR-UHFFFAOYSA-N
XLogP5.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.42
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;(2-hydroxyphenyl)-phenylmethanone;methoxymethane
CID 91515590
2,2-dimethylpropane;diphenylmethanone
CID 159191976
[2-(2-hydroxypropan-2-yl)phenyl]-phenylmethanone
CID 15254692
(2-cyclohexylphenyl)-phenylmethanone
CID 22506424
1-(2-benzoylphenyl)ethanone;molecular nitrogen
CID 174779565
phenyl-(2-silylphenyl)methanone
CID 137327642
[2-(diethyl-λ3-iodanyl)phenyl]-phenylmethanone
CID 142740893
(5-tert-butyl-2-hydroxyphenyl)-phenylmethanone
CID 517837
2-benzoyl-4-tert-butylbenzoic acid
CID 3106283
[2-(1,1-dihydroxyethoxy)phenyl]-phenylmethanone
CID 139905658
[5-tert-butyl-2-(2,3,4-trimethylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone
CID 154426512
diphenylmethanone;ethane
CID 158014879

Frequently Asked Questions

What is the IUPAC name of [2-(3-tert-butylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone?
The IUPAC name of [2-(3-tert-butylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone (CID 154426465) is [2-(3-tert-butylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone.
What is the SMILES notation for [2-(3-tert-butylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone?
The canonical SMILES for [2-(3-tert-butylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone is CC(C)(C)C1=CC(c2ccccc2C(=O)c2ccccc2)C=C1.
What is the InChIKey of [2-(3-tert-butylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone?
The InChIKey is DBDDYCHJNITGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O/c1-22(2,3)18-14-13-17(15-18)19-11-7-8-12-20(19)21(23)16-9-5-4-6-10-16/h4-15,17H,1-3H3.
What are the key properties of [2-(3-tert-butylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone?
[2-(3-tert-butylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone has a molecular weight of 302.42 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-tert-butylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone is sourced from PubChem (CID 154426465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).