3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one

C25H23N5O2 — CID 53301670

IUPAC3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one
SMILESCc1cccc(C)c1-n1nnnc1C1c2ccccc2C(=O)N1CCc1ccc(O)cc1
InChIInChI=1S/C25H23N5O2/c1-16-6-5-7-17(2)22(16)30-24(26-27-28-30)23-20-8-3-4-9-21(20)25(32)29(23)15-14-18-10-12-19(31)13-11-18/h3-13,23,31H,14-15H2,1-2H3
InChIKeyQMNJUMWHJCRTNQ-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.77
Rot. Bonds5

About 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one

3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one (PubChem CID 53301670) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one
PubChem CID53301670
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one
SMILESCc1cccc(C)c1-n1nnnc1C1c2ccccc2C(=O)N1CCc1ccc(O)cc1
InChIInChI=1S/C25H23N5O2/c1-16-6-5-7-17(2)22(16)30-24(26-27-28-30)23-20-8-3-4-9-21(20)25(32)29(23)15-14-18-10-12-19(31)13-11-18/h3-13,23,31H,14-15H2,1-2H3
InChIKeyQMNJUMWHJCRTNQ-UHFFFAOYSA-N
XLogP3.77
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one?
The IUPAC name of 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one (CID 53301670) is 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one?
The canonical SMILES for 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one is Cc1cccc(C)c1-n1nnnc1C1c2ccccc2C(=O)N1CCc1ccc(O)cc1.
What is the InChIKey of 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one?
The InChIKey is QMNJUMWHJCRTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-16-6-5-7-17(2)22(16)30-24(26-27-28-30)23-20-8-3-4-9-21(20)25(32)29(23)15-14-18-10-12-19(31)13-11-18/h3-13,23,31H,14-15H2,1-2H3.
What are the key properties of 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one?
3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one has a molecular weight of 425.49 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-[2-(4-hydroxyphenyl)ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 53301670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).