[5-tert-butyl-2-(2,3,4-trimethylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone

C25H28O — CID 154426512

IUPAC[5-tert-butyl-2-(2,3,4-trimethylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone
SMILESCC1=CC(c2ccc(C(C)(C)C)cc2C(=O)c2ccccc2)C(C)=C1C
InChIInChI=1S/C25H28O/c1-16-14-22(18(3)17(16)2)21-13-12-20(25(4,5)6)15-23(21)24(26)19-10-8-7-9-11-19/h7-15,22H,1-6H3
InChIKeyHPJDWDSLBHKLQN-UHFFFAOYSA-N
MW344.50 g/mol
LogP6.59
Rot. Bonds3

About [5-tert-butyl-2-(2,3,4-trimethylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone

[5-tert-butyl-2-(2,3,4-trimethylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone (PubChem CID 154426512) has the molecular formula C25H28O and a molecular weight of 344.50 g/mol. Its IUPAC name is [5-tert-butyl-2-(2,3,4-trimethylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[5-tert-butyl-2-(2,3,4-trimethylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone
PubChem CID154426512
Molecular FormulaC25H28O
Molecular Weight344.50 g/mol
Exact Mass344.21
IUPAC Name[5-tert-butyl-2-(2,3,4-trimethylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone
SMILESCC1=CC(c2ccc(C(C)(C)C)cc2C(=O)c2ccccc2)C(C)=C1C
InChIInChI=1S/C25H28O/c1-16-14-22(18(3)17(16)2)21-13-12-20(25(4,5)6)15-23(21)24(26)19-10-8-7-9-11-19/h7-15,22H,1-6H3
InChIKeyHPJDWDSLBHKLQN-UHFFFAOYSA-N
XLogP6.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[5-tert-butyl-2-[2-(dimethylamino)cyclopenta-2,4-dien-1-yl]phenyl]-phenylmethanone
CID 154426517
phenyl-[2-(2,3,4-trimethylcyclopenta-2,4-dien-1-yl)naphthalen-1-yl]methanone
CID 154426487
(5-tert-butyl-2-hydroxyphenyl)-phenylmethanone
CID 517837
2-benzoyl-4-tert-butylbenzoic acid
CID 3106283
[2-(2-tert-butylcyclopenta-2,4-dien-1-yl)-5-chlorophenyl]-phenylmethanone
CID 154426541
N-(2-benzoyl-4-tert-butyl-6-methylphenyl)benzamide
CID 175508225
2,2-dimethyl-1-[2-(2,3,4-trimethylcyclopenta-2,4-dien-1-yl)phenyl]propan-1-ol
CID 141067173
4-tert-butyl-2-(4-carboxybenzoyl)benzoic acid
CID 919103
(2-benzoyl-4-tert-butylphenyl) prop-2-enoate
CID 141437960
(2-tert-butyl-5-methylphenyl)-phenylmethanone
CID 58452150
2,2-dimethylpropane;diphenylmethanone
CID 159191976
(5-benzoyl-2,6-dimethyl-3-pyridinyl)-phenylmethanone
CID 827958

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-2-(2,3,4-trimethylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone?
The IUPAC name of [5-tert-butyl-2-(2,3,4-trimethylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone (CID 154426512) is [5-tert-butyl-2-(2,3,4-trimethylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone.
What is the SMILES notation for [5-tert-butyl-2-(2,3,4-trimethylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone?
The canonical SMILES for [5-tert-butyl-2-(2,3,4-trimethylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone is CC1=CC(c2ccc(C(C)(C)C)cc2C(=O)c2ccccc2)C(C)=C1C.
What is the InChIKey of [5-tert-butyl-2-(2,3,4-trimethylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone?
The InChIKey is HPJDWDSLBHKLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O/c1-16-14-22(18(3)17(16)2)21-13-12-20(25(4,5)6)15-23(21)24(26)19-10-8-7-9-11-19/h7-15,22H,1-6H3.
What are the key properties of [5-tert-butyl-2-(2,3,4-trimethylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone?
[5-tert-butyl-2-(2,3,4-trimethylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone has a molecular weight of 344.50 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-2-(2,3,4-trimethylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone is sourced from PubChem (CID 154426512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).