2-[(4-tert-butylphenyl)methyl]-2,3-dihydroinden-1-one

C20H22O — CID 63399290

IUPAC2-[(4-tert-butylphenyl)methyl]-2,3-dihydroinden-1-one
SMILESCC(C)(C)c1ccc(CC2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C20H22O/c1-20(2,3)17-10-8-14(9-11-17)12-16-13-15-6-4-5-7-18(15)19(16)21/h4-11,16H,12-13H2,1-3H3
InChIKeyMQSMYGHMDRIEKY-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.58
Rot. Bonds2

About 2-[(4-tert-butylphenyl)methyl]-2,3-dihydroinden-1-one

2-[(4-tert-butylphenyl)methyl]-2,3-dihydroinden-1-one (PubChem CID 63399290) has the molecular formula C20H22O and a molecular weight of 278.39 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-2,3-dihydroinden-1-one
PubChem CID63399290
Molecular FormulaC20H22O
Molecular Weight278.39 g/mol
Exact Mass278.17
IUPAC Name2-[(4-tert-butylphenyl)methyl]-2,3-dihydroinden-1-one
SMILESCC(C)(C)c1ccc(CC2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C20H22O/c1-20(2,3)17-10-8-14(9-11-17)12-16-13-15-6-4-5-7-18(15)19(16)21/h4-11,16H,12-13H2,1-3H3
InChIKeyMQSMYGHMDRIEKY-UHFFFAOYSA-N
XLogP4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-2,3-dihydroinden-1-one?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-2,3-dihydroinden-1-one (CID 63399290) is 2-[(4-tert-butylphenyl)methyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-2,3-dihydroinden-1-one is CC(C)(C)c1ccc(CC2Cc3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-2,3-dihydroinden-1-one?
The InChIKey is MQSMYGHMDRIEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O/c1-20(2,3)17-10-8-14(9-11-17)12-16-13-15-6-4-5-7-18(15)19(16)21/h4-11,16H,12-13H2,1-3H3.
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-2,3-dihydroinden-1-one?
2-[(4-tert-butylphenyl)methyl]-2,3-dihydroinden-1-one has a molecular weight of 278.39 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 63399290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).