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

C19H21NO2 — CID 11955465

IUPAC(3-tert-butyl-4-hydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone
SMILESCC(C)(C)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIInChI=1S/C19H21NO2/c1-19(2,3)16-10-13(8-9-17(16)21)18(22)20-11-14-6-4-5-7-15(14)12-20/h4-10,21H,11-12H2,1-3H3
InChIKeyAGHRSYDXIACWAH-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.85
Rot. Bonds1

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

(3-tert-butyl-4-hydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 11955465) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is (3-tert-butyl-4-hydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name(3-tert-butyl-4-hydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone
PubChem CID11955465
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name(3-tert-butyl-4-hydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone
SMILESCC(C)(C)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIInChI=1S/C19H21NO2/c1-19(2,3)16-10-13(8-9-17(16)21)18(22)20-11-14-6-4-5-7-15(14)12-20/h4-10,21H,11-12H2,1-3H3
InChIKeyAGHRSYDXIACWAH-UHFFFAOYSA-N
XLogP3.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-4-hydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of (3-tert-butyl-4-hydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone (CID 11955465) is (3-tert-butyl-4-hydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for (3-tert-butyl-4-hydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for (3-tert-butyl-4-hydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone is CC(C)(C)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O.
What is the InChIKey of (3-tert-butyl-4-hydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is AGHRSYDXIACWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-19(2,3)16-10-13(8-9-17(16)21)18(22)20-11-14-6-4-5-7-15(14)12-20/h4-10,21H,11-12H2,1-3H3.
What are the key properties of (3-tert-butyl-4-hydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone?
(3-tert-butyl-4-hydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 295.38 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-4-hydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 11955465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).