(4-tert-butylphenyl)-(1,3-dihydroisoindol-2-yl)methanone

C19H21NO — CID 110473575

IUPAC(4-tert-butylphenyl)-(1,3-dihydroisoindol-2-yl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2Cc3ccccc3C2)cc1
InChIInChI=1S/C19H21NO/c1-19(2,3)17-10-8-14(9-11-17)18(21)20-12-15-6-4-5-7-16(15)13-20/h4-11H,12-13H2,1-3H3
InChIKeyDMCZLDIFBWUBQX-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.14
Rot. Bonds1

About (4-tert-butylphenyl)-(1,3-dihydroisoindol-2-yl)methanone

(4-tert-butylphenyl)-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 110473575) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is (4-tert-butylphenyl)-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-(1,3-dihydroisoindol-2-yl)methanone
PubChem CID110473575
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name(4-tert-butylphenyl)-(1,3-dihydroisoindol-2-yl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2Cc3ccccc3C2)cc1
InChIInChI=1S/C19H21NO/c1-19(2,3)17-10-8-14(9-11-17)18(21)20-12-15-6-4-5-7-16(15)13-20/h4-11H,12-13H2,1-3H3
InChIKeyDMCZLDIFBWUBQX-UHFFFAOYSA-N
XLogP4.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
1,3-dihydroisoindol-2-yl-(4-fluorophenyl)methanone
CID 62230828
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethanone
CID 78783485
1,3-dihydroisoindol-2-yl-[4-hydroxy-3-(1-hydroxy-1-phenylethyl)phenyl]methanone
CID 171344383
(4-tert-butylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
CID 113074817
(3-tert-butyl-5-piperazin-1-ylphenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 70645857
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-tert-butylphenyl)methanone
CID 28707230
(4-tert-butylphenyl)-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 42065881
4-(4-tert-butylbenzoyl)-1-propan-2-ylpiperazin-2-one
CID 110708986
(4-tert-butylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 783844
(4-tert-butylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706809
1-[2-(4-tert-butylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]ethanone
CID 121450349

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-(1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of (4-tert-butylphenyl)-(1,3-dihydroisoindol-2-yl)methanone (CID 110473575) is (4-tert-butylphenyl)-(1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for (4-tert-butylphenyl)-(1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for (4-tert-butylphenyl)-(1,3-dihydroisoindol-2-yl)methanone is CC(C)(C)c1ccc(C(=O)N2Cc3ccccc3C2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-(1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is DMCZLDIFBWUBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-19(2,3)17-10-8-14(9-11-17)18(21)20-12-15-6-4-5-7-16(15)13-20/h4-11H,12-13H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)-(1,3-dihydroisoindol-2-yl)methanone?
(4-tert-butylphenyl)-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 279.38 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 110473575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).