1,3-dihydroisoindol-2-yl-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone

C19H21NO3 — CID 11955555

IUPAC1,3-dihydroisoindol-2-yl-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone
SMILESCOc1cc(O)c(C(=O)N2Cc3ccccc3C2)cc1C(C)C
InChIInChI=1S/C19H21NO3/c1-12(2)15-8-16(17(21)9-18(15)23-3)19(22)20-10-13-6-4-5-7-14(13)11-20/h4-9,12,21H,10-11H2,1-3H3
InChIKeyRFBYLLKEEZKILL-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.68
Rot. Bonds3

About 1,3-dihydroisoindol-2-yl-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone

1,3-dihydroisoindol-2-yl-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone (PubChem CID 11955555) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1,3-dihydroisoindol-2-yl-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name1,3-dihydroisoindol-2-yl-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone
PubChem CID11955555
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name1,3-dihydroisoindol-2-yl-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone
SMILESCOc1cc(O)c(C(=O)N2Cc3ccccc3C2)cc1C(C)C
InChIInChI=1S/C19H21NO3/c1-12(2)15-8-16(17(21)9-18(15)23-3)19(22)20-10-13-6-4-5-7-14(13)11-20/h4-9,12,21H,10-11H2,1-3H3
InChIKeyRFBYLLKEEZKILL-UHFFFAOYSA-N
XLogP3.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroisoindol-2-yl-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone?
The IUPAC name of 1,3-dihydroisoindol-2-yl-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone (CID 11955555) is 1,3-dihydroisoindol-2-yl-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone.
What is the SMILES notation for 1,3-dihydroisoindol-2-yl-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone?
The canonical SMILES for 1,3-dihydroisoindol-2-yl-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone is COc1cc(O)c(C(=O)N2Cc3ccccc3C2)cc1C(C)C.
What is the InChIKey of 1,3-dihydroisoindol-2-yl-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone?
The InChIKey is RFBYLLKEEZKILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-12(2)15-8-16(17(21)9-18(15)23-3)19(22)20-10-13-6-4-5-7-14(13)11-20/h4-9,12,21H,10-11H2,1-3H3.
What are the key properties of 1,3-dihydroisoindol-2-yl-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone?
1,3-dihydroisoindol-2-yl-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone has a molecular weight of 311.38 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroisoindol-2-yl-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone is sourced from PubChem (CID 11955555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).