2-(1,3-dihydroisoindol-2-yl)-5-[4-(methoxymethyl)phenyl]-1,3-benzoxazole

C23H20N2O2 — CID 70903075

IUPAC2-(1,3-dihydroisoindol-2-yl)-5-[4-(methoxymethyl)phenyl]-1,3-benzoxazole
SMILESCOCc1ccc(-c2ccc3oc(N4Cc5ccccc5C4)nc3c2)cc1
InChIInChI=1S/C23H20N2O2/c1-26-15-16-6-8-17(9-7-16)18-10-11-22-21(12-18)24-23(27-22)25-13-19-4-2-3-5-20(19)14-25/h2-12H,13-15H2,1H3
InChIKeyNWOHIHILPRCSAM-UHFFFAOYSA-N
MW356.43 g/mol
LogP5.16
Rot. Bonds4

About 2-(1,3-dihydroisoindol-2-yl)-5-[4-(methoxymethyl)phenyl]-1,3-benzoxazole

2-(1,3-dihydroisoindol-2-yl)-5-[4-(methoxymethyl)phenyl]-1,3-benzoxazole (PubChem CID 70903075) has the molecular formula C23H20N2O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-yl)-5-[4-(methoxymethyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-yl)-5-[4-(methoxymethyl)phenyl]-1,3-benzoxazole
PubChem CID70903075
Molecular FormulaC23H20N2O2
Molecular Weight356.43 g/mol
Exact Mass356.15
IUPAC Name2-(1,3-dihydroisoindol-2-yl)-5-[4-(methoxymethyl)phenyl]-1,3-benzoxazole
SMILESCOCc1ccc(-c2ccc3oc(N4Cc5ccccc5C4)nc3c2)cc1
InChIInChI=1S/C23H20N2O2/c1-26-15-16-6-8-17(9-7-16)18-10-11-22-21(12-18)24-23(27-22)25-13-19-4-2-3-5-20(19)14-25/h2-12H,13-15H2,1H3
InChIKeyNWOHIHILPRCSAM-UHFFFAOYSA-N
XLogP5.16
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.43
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-5-[4-(methoxymethyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-5-[4-(methoxymethyl)phenyl]-1,3-benzoxazole (CID 70903075) is 2-(1,3-dihydroisoindol-2-yl)-5-[4-(methoxymethyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-yl)-5-[4-(methoxymethyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-yl)-5-[4-(methoxymethyl)phenyl]-1,3-benzoxazole is COCc1ccc(-c2ccc3oc(N4Cc5ccccc5C4)nc3c2)cc1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-yl)-5-[4-(methoxymethyl)phenyl]-1,3-benzoxazole?
The InChIKey is NWOHIHILPRCSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2/c1-26-15-16-6-8-17(9-7-16)18-10-11-22-21(12-18)24-23(27-22)25-13-19-4-2-3-5-20(19)14-25/h2-12H,13-15H2,1H3.
What are the key properties of 2-(1,3-dihydroisoindol-2-yl)-5-[4-(methoxymethyl)phenyl]-1,3-benzoxazole?
2-(1,3-dihydroisoindol-2-yl)-5-[4-(methoxymethyl)phenyl]-1,3-benzoxazole has a molecular weight of 356.43 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-yl)-5-[4-(methoxymethyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 70903075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).