[2-tert-butyl-5-(4-methylcycloheptyl)phenyl]-(2-propan-2-ylphenyl)methanone

C28H38O — CID 58367724

IUPAC[2-tert-butyl-5-(4-methylcycloheptyl)phenyl]-(2-propan-2-ylphenyl)methanone
SMILESCC1CCCC(c2ccc(C(C)(C)C)c(C(=O)c3ccccc3C(C)C)c2)CC1
InChIInChI=1S/C28H38O/c1-19(2)23-12-7-8-13-24(23)27(29)25-18-22(16-17-26(25)28(4,5)6)21-11-9-10-20(3)14-15-21/h7-8,12-13,16-21H,9-11,14-15H2,1-6H3
InChIKeyHIWLZIFQHXJXCZ-UHFFFAOYSA-N
MW390.61 g/mol
LogP8.02
Rot. Bonds4

About [2-tert-butyl-5-(4-methylcycloheptyl)phenyl]-(2-propan-2-ylphenyl)methanone

[2-tert-butyl-5-(4-methylcycloheptyl)phenyl]-(2-propan-2-ylphenyl)methanone (PubChem CID 58367724) has the molecular formula C28H38O and a molecular weight of 390.61 g/mol. Its IUPAC name is [2-tert-butyl-5-(4-methylcycloheptyl)phenyl]-(2-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name[2-tert-butyl-5-(4-methylcycloheptyl)phenyl]-(2-propan-2-ylphenyl)methanone
PubChem CID58367724
Molecular FormulaC28H38O
Molecular Weight390.61 g/mol
Exact Mass390.29
IUPAC Name[2-tert-butyl-5-(4-methylcycloheptyl)phenyl]-(2-propan-2-ylphenyl)methanone
SMILESCC1CCCC(c2ccc(C(C)(C)C)c(C(=O)c3ccccc3C(C)C)c2)CC1
InChIInChI=1S/C28H38O/c1-19(2)23-12-7-8-13-24(23)27(29)25-18-22(16-17-26(25)28(4,5)6)21-11-9-10-20(3)14-15-21/h7-8,12-13,16-21H,9-11,14-15H2,1-6H3
InChIKeyHIWLZIFQHXJXCZ-UHFFFAOYSA-N
XLogP8.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-5-(4-methylcycloheptyl)phenyl]-(2-propan-2-ylphenyl)methanone?
The IUPAC name of [2-tert-butyl-5-(4-methylcycloheptyl)phenyl]-(2-propan-2-ylphenyl)methanone (CID 58367724) is [2-tert-butyl-5-(4-methylcycloheptyl)phenyl]-(2-propan-2-ylphenyl)methanone.
What is the SMILES notation for [2-tert-butyl-5-(4-methylcycloheptyl)phenyl]-(2-propan-2-ylphenyl)methanone?
The canonical SMILES for [2-tert-butyl-5-(4-methylcycloheptyl)phenyl]-(2-propan-2-ylphenyl)methanone is CC1CCCC(c2ccc(C(C)(C)C)c(C(=O)c3ccccc3C(C)C)c2)CC1.
What is the InChIKey of [2-tert-butyl-5-(4-methylcycloheptyl)phenyl]-(2-propan-2-ylphenyl)methanone?
The InChIKey is HIWLZIFQHXJXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O/c1-19(2)23-12-7-8-13-24(23)27(29)25-18-22(16-17-26(25)28(4,5)6)21-11-9-10-20(3)14-15-21/h7-8,12-13,16-21H,9-11,14-15H2,1-6H3.
What are the key properties of [2-tert-butyl-5-(4-methylcycloheptyl)phenyl]-(2-propan-2-ylphenyl)methanone?
[2-tert-butyl-5-(4-methylcycloheptyl)phenyl]-(2-propan-2-ylphenyl)methanone has a molecular weight of 390.61 g/mol, XLogP of 8.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-5-(4-methylcycloheptyl)phenyl]-(2-propan-2-ylphenyl)methanone is sourced from PubChem (CID 58367724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).