tert-butyl 2-[4-(1-hydroxy-1,3-dihydroisoindol-2-yl)-2-(4-methylphenyl)phenyl]propanoate

C28H31NO3 — CID 70940940

IUPACtert-butyl 2-[4-(1-hydroxy-1,3-dihydroisoindol-2-yl)-2-(4-methylphenyl)phenyl]propanoate
SMILESCc1ccc(-c2cc(N3Cc4ccccc4C3O)ccc2C(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H31NO3/c1-18-10-12-20(13-11-18)25-16-22(29-17-21-8-6-7-9-24(21)26(29)30)14-15-23(25)19(2)27(31)32-28(3,4)5/h6-16,19,26,30H,17H2,1-5H3
InChIKeyGUYHETZADCNLFX-UHFFFAOYSA-N
MW429.56 g/mol
LogP6.12
Rot. Bonds4

About tert-butyl 2-[4-(1-hydroxy-1,3-dihydroisoindol-2-yl)-2-(4-methylphenyl)phenyl]propanoate

tert-butyl 2-[4-(1-hydroxy-1,3-dihydroisoindol-2-yl)-2-(4-methylphenyl)phenyl]propanoate (PubChem CID 70940940) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is tert-butyl 2-[4-(1-hydroxy-1,3-dihydroisoindol-2-yl)-2-(4-methylphenyl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(1-hydroxy-1,3-dihydroisoindol-2-yl)-2-(4-methylphenyl)phenyl]propanoate
PubChem CID70940940
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Nametert-butyl 2-[4-(1-hydroxy-1,3-dihydroisoindol-2-yl)-2-(4-methylphenyl)phenyl]propanoate
SMILESCc1ccc(-c2cc(N3Cc4ccccc4C3O)ccc2C(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H31NO3/c1-18-10-12-20(13-11-18)25-16-22(29-17-21-8-6-7-9-24(21)26(29)30)14-15-23(25)19(2)27(31)32-28(3,4)5/h6-16,19,26,30H,17H2,1-5H3
InChIKeyGUYHETZADCNLFX-UHFFFAOYSA-N
XLogP6.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(1-hydroxy-1,3-dihydroisoindol-2-yl)-2-(4-methylphenyl)phenyl]propanoate?
The IUPAC name of tert-butyl 2-[4-(1-hydroxy-1,3-dihydroisoindol-2-yl)-2-(4-methylphenyl)phenyl]propanoate (CID 70940940) is tert-butyl 2-[4-(1-hydroxy-1,3-dihydroisoindol-2-yl)-2-(4-methylphenyl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 2-[4-(1-hydroxy-1,3-dihydroisoindol-2-yl)-2-(4-methylphenyl)phenyl]propanoate?
The canonical SMILES for tert-butyl 2-[4-(1-hydroxy-1,3-dihydroisoindol-2-yl)-2-(4-methylphenyl)phenyl]propanoate is Cc1ccc(-c2cc(N3Cc4ccccc4C3O)ccc2C(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-(1-hydroxy-1,3-dihydroisoindol-2-yl)-2-(4-methylphenyl)phenyl]propanoate?
The InChIKey is GUYHETZADCNLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO3/c1-18-10-12-20(13-11-18)25-16-22(29-17-21-8-6-7-9-24(21)26(29)30)14-15-23(25)19(2)27(31)32-28(3,4)5/h6-16,19,26,30H,17H2,1-5H3.
What are the key properties of tert-butyl 2-[4-(1-hydroxy-1,3-dihydroisoindol-2-yl)-2-(4-methylphenyl)phenyl]propanoate?
tert-butyl 2-[4-(1-hydroxy-1,3-dihydroisoindol-2-yl)-2-(4-methylphenyl)phenyl]propanoate has a molecular weight of 429.56 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(1-hydroxy-1,3-dihydroisoindol-2-yl)-2-(4-methylphenyl)phenyl]propanoate is sourced from PubChem (CID 70940940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).