2-[4-(1,3-dihydroisoindole-2-carbonyl)-5-hydroxy-2-propan-2-ylphenyl]acetonitrile

C20H20N2O2 — CID 131955111

IUPAC2-[4-(1,3-dihydroisoindole-2-carbonyl)-5-hydroxy-2-propan-2-ylphenyl]acetonitrile
SMILESCC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1CC#N
InChIInChI=1S/C20H20N2O2/c1-13(2)17-10-18(19(23)9-14(17)7-8-21)20(24)22-11-15-5-3-4-6-16(15)12-22/h3-6,9-10,13,23H,7,11-12H2,1-2H3
InChIKeyBZEHHGZKLNMDRW-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.74
Rot. Bonds3

About 2-[4-(1,3-dihydroisoindole-2-carbonyl)-5-hydroxy-2-propan-2-ylphenyl]acetonitrile

2-[4-(1,3-dihydroisoindole-2-carbonyl)-5-hydroxy-2-propan-2-ylphenyl]acetonitrile (PubChem CID 131955111) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[4-(1,3-dihydroisoindole-2-carbonyl)-5-hydroxy-2-propan-2-ylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(1,3-dihydroisoindole-2-carbonyl)-5-hydroxy-2-propan-2-ylphenyl]acetonitrile
PubChem CID131955111
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name2-[4-(1,3-dihydroisoindole-2-carbonyl)-5-hydroxy-2-propan-2-ylphenyl]acetonitrile
SMILESCC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1CC#N
InChIInChI=1S/C20H20N2O2/c1-13(2)17-10-18(19(23)9-14(17)7-8-21)20(24)22-11-15-5-3-4-6-16(15)12-22/h3-6,9-10,13,23H,7,11-12H2,1-2H3
InChIKeyBZEHHGZKLNMDRW-UHFFFAOYSA-N
XLogP3.74
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dihydroisoindole-2-carbonyl)-5-hydroxy-2-propan-2-ylphenyl]acetonitrile?
The IUPAC name of 2-[4-(1,3-dihydroisoindole-2-carbonyl)-5-hydroxy-2-propan-2-ylphenyl]acetonitrile (CID 131955111) is 2-[4-(1,3-dihydroisoindole-2-carbonyl)-5-hydroxy-2-propan-2-ylphenyl]acetonitrile.
What is the SMILES notation for 2-[4-(1,3-dihydroisoindole-2-carbonyl)-5-hydroxy-2-propan-2-ylphenyl]acetonitrile?
The canonical SMILES for 2-[4-(1,3-dihydroisoindole-2-carbonyl)-5-hydroxy-2-propan-2-ylphenyl]acetonitrile is CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1CC#N.
What is the InChIKey of 2-[4-(1,3-dihydroisoindole-2-carbonyl)-5-hydroxy-2-propan-2-ylphenyl]acetonitrile?
The InChIKey is BZEHHGZKLNMDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-13(2)17-10-18(19(23)9-14(17)7-8-21)20(24)22-11-15-5-3-4-6-16(15)12-22/h3-6,9-10,13,23H,7,11-12H2,1-2H3.
What are the key properties of 2-[4-(1,3-dihydroisoindole-2-carbonyl)-5-hydroxy-2-propan-2-ylphenyl]acetonitrile?
2-[4-(1,3-dihydroisoindole-2-carbonyl)-5-hydroxy-2-propan-2-ylphenyl]acetonitrile has a molecular weight of 320.39 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dihydroisoindole-2-carbonyl)-5-hydroxy-2-propan-2-ylphenyl]acetonitrile is sourced from PubChem (CID 131955111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).