2-[2-(4-hydroxyphenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one

C20H21N5O2 — CID 53301688

IUPAC2-[2-(4-hydroxyphenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one
SMILESCC(C)n1nnnc1C1c2ccccc2C(=O)N1CCc1ccc(O)cc1
InChIInChI=1S/C20H21N5O2/c1-13(2)25-19(21-22-23-25)18-16-5-3-4-6-17(16)20(27)24(18)12-11-14-7-9-15(26)10-8-14/h3-10,13,18,26H,11-12H2,1-2H3
InChIKeyFUTUSHJZGMJWKW-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.75
Rot. Bonds5

About 2-[2-(4-hydroxyphenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one

2-[2-(4-hydroxyphenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one (PubChem CID 53301688) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[2-(4-hydroxyphenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(4-hydroxyphenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one
PubChem CID53301688
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name2-[2-(4-hydroxyphenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one
SMILESCC(C)n1nnnc1C1c2ccccc2C(=O)N1CCc1ccc(O)cc1
InChIInChI=1S/C20H21N5O2/c1-13(2)25-19(21-22-23-25)18-16-5-3-4-6-17(16)20(27)24(18)12-11-14-7-9-15(26)10-8-14/h3-10,13,18,26H,11-12H2,1-2H3
InChIKeyFUTUSHJZGMJWKW-UHFFFAOYSA-N
XLogP2.75
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxyphenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[2-(4-hydroxyphenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one (CID 53301688) is 2-[2-(4-hydroxyphenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(4-hydroxyphenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(4-hydroxyphenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one is CC(C)n1nnnc1C1c2ccccc2C(=O)N1CCc1ccc(O)cc1.
What is the InChIKey of 2-[2-(4-hydroxyphenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one?
The InChIKey is FUTUSHJZGMJWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-13(2)25-19(21-22-23-25)18-16-5-3-4-6-17(16)20(27)24(18)12-11-14-7-9-15(26)10-8-14/h3-10,13,18,26H,11-12H2,1-2H3.
What are the key properties of 2-[2-(4-hydroxyphenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one?
2-[2-(4-hydroxyphenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one has a molecular weight of 363.42 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxyphenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 53301688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).