[2-tert-butyl-5-[(3-methylcyclohexyl)methyl]phenyl]-(2-propan-2-ylphenyl)methanone

C28H38O — CID 58367689

IUPAC[2-tert-butyl-5-[(3-methylcyclohexyl)methyl]phenyl]-(2-propan-2-ylphenyl)methanone
SMILESCC1CCCC(Cc2ccc(C(C)(C)C)c(C(=O)c3ccccc3C(C)C)c2)C1
InChIInChI=1S/C28H38O/c1-19(2)23-12-7-8-13-24(23)27(29)25-18-22(14-15-26(25)28(4,5)6)17-21-11-9-10-20(3)16-21/h7-8,12-15,18-21H,9-11,16-17H2,1-6H3
InChIKeyVNGHHOAWOOOKKU-UHFFFAOYSA-N
MW390.61 g/mol
LogP7.71
Rot. Bonds5

About [2-tert-butyl-5-[(3-methylcyclohexyl)methyl]phenyl]-(2-propan-2-ylphenyl)methanone

[2-tert-butyl-5-[(3-methylcyclohexyl)methyl]phenyl]-(2-propan-2-ylphenyl)methanone (PubChem CID 58367689) has the molecular formula C28H38O and a molecular weight of 390.61 g/mol. Its IUPAC name is [2-tert-butyl-5-[(3-methylcyclohexyl)methyl]phenyl]-(2-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name[2-tert-butyl-5-[(3-methylcyclohexyl)methyl]phenyl]-(2-propan-2-ylphenyl)methanone
PubChem CID58367689
Molecular FormulaC28H38O
Molecular Weight390.61 g/mol
Exact Mass390.29
IUPAC Name[2-tert-butyl-5-[(3-methylcyclohexyl)methyl]phenyl]-(2-propan-2-ylphenyl)methanone
SMILESCC1CCCC(Cc2ccc(C(C)(C)C)c(C(=O)c3ccccc3C(C)C)c2)C1
InChIInChI=1S/C28H38O/c1-19(2)23-12-7-8-13-24(23)27(29)25-18-22(14-15-26(25)28(4,5)6)17-21-11-9-10-20(3)16-21/h7-8,12-15,18-21H,9-11,16-17H2,1-6H3
InChIKeyVNGHHOAWOOOKKU-UHFFFAOYSA-N
XLogP7.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 57.71
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-[(3-methylcyclohexyl)methyl]phenyl]-(2-propan-2-ylphenyl)methanone?
The IUPAC name of [2-tert-butyl-5-[(3-methylcyclohexyl)methyl]phenyl]-(2-propan-2-ylphenyl)methanone (CID 58367689) is [2-tert-butyl-5-[(3-methylcyclohexyl)methyl]phenyl]-(2-propan-2-ylphenyl)methanone.
What is the SMILES notation for [2-tert-butyl-5-[(3-methylcyclohexyl)methyl]phenyl]-(2-propan-2-ylphenyl)methanone?
The canonical SMILES for [2-tert-butyl-5-[(3-methylcyclohexyl)methyl]phenyl]-(2-propan-2-ylphenyl)methanone is CC1CCCC(Cc2ccc(C(C)(C)C)c(C(=O)c3ccccc3C(C)C)c2)C1.
What is the InChIKey of [2-tert-butyl-5-[(3-methylcyclohexyl)methyl]phenyl]-(2-propan-2-ylphenyl)methanone?
The InChIKey is VNGHHOAWOOOKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O/c1-19(2)23-12-7-8-13-24(23)27(29)25-18-22(14-15-26(25)28(4,5)6)17-21-11-9-10-20(3)16-21/h7-8,12-15,18-21H,9-11,16-17H2,1-6H3.
What are the key properties of [2-tert-butyl-5-[(3-methylcyclohexyl)methyl]phenyl]-(2-propan-2-ylphenyl)methanone?
[2-tert-butyl-5-[(3-methylcyclohexyl)methyl]phenyl]-(2-propan-2-ylphenyl)methanone has a molecular weight of 390.61 g/mol, XLogP of 7.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-5-[(3-methylcyclohexyl)methyl]phenyl]-(2-propan-2-ylphenyl)methanone is sourced from PubChem (CID 58367689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).