3-(4-tert-butylphenyl)-5-propan-2-yl-2,3-dihydroinden-1-one

C22H26O — CID 56836415

IUPAC3-(4-tert-butylphenyl)-5-propan-2-yl-2,3-dihydroinden-1-one
SMILESCC(C)c1ccc2c(c1)C(c1ccc(C(C)(C)C)cc1)CC2=O
InChIInChI=1S/C22H26O/c1-14(2)16-8-11-18-20(12-16)19(13-21(18)23)15-6-9-17(10-7-15)22(3,4)5/h6-12,14,19H,13H2,1-5H3
InChIKeyZZZKLTNNXSBFQK-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.83
Rot. Bonds2

About 3-(4-tert-butylphenyl)-5-propan-2-yl-2,3-dihydroinden-1-one

3-(4-tert-butylphenyl)-5-propan-2-yl-2,3-dihydroinden-1-one (PubChem CID 56836415) has the molecular formula C22H26O and a molecular weight of 306.45 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-propan-2-yl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-propan-2-yl-2,3-dihydroinden-1-one
PubChem CID56836415
Molecular FormulaC22H26O
Molecular Weight306.45 g/mol
Exact Mass306.20
IUPAC Name3-(4-tert-butylphenyl)-5-propan-2-yl-2,3-dihydroinden-1-one
SMILESCC(C)c1ccc2c(c1)C(c1ccc(C(C)(C)C)cc1)CC2=O
InChIInChI=1S/C22H26O/c1-14(2)16-8-11-18-20(12-16)19(13-21(18)23)15-6-9-17(10-7-15)22(3,4)5/h6-12,14,19H,13H2,1-5H3
InChIKeyZZZKLTNNXSBFQK-UHFFFAOYSA-N
XLogP5.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-propan-2-yl-2,3-dihydroinden-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)-5-propan-2-yl-2,3-dihydroinden-1-one (CID 56836415) is 3-(4-tert-butylphenyl)-5-propan-2-yl-2,3-dihydroinden-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-propan-2-yl-2,3-dihydroinden-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-propan-2-yl-2,3-dihydroinden-1-one is CC(C)c1ccc2c(c1)C(c1ccc(C(C)(C)C)cc1)CC2=O.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-propan-2-yl-2,3-dihydroinden-1-one?
The InChIKey is ZZZKLTNNXSBFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O/c1-14(2)16-8-11-18-20(12-16)19(13-21(18)23)15-6-9-17(10-7-15)22(3,4)5/h6-12,14,19H,13H2,1-5H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-propan-2-yl-2,3-dihydroinden-1-one?
3-(4-tert-butylphenyl)-5-propan-2-yl-2,3-dihydroinden-1-one has a molecular weight of 306.45 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-propan-2-yl-2,3-dihydroinden-1-one is sourced from PubChem (CID 56836415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).