2-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]isoindole-1,3-dione

C24H18N2O3 — CID 168517054

IUPAC2-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]isoindole-1,3-dione
SMILESCCc1ccc2oc(-c3ccc(C)c(N4C(=O)c5ccccc5C4=O)c3)nc2c1
InChIInChI=1S/C24H18N2O3/c1-3-15-9-11-21-19(12-15)25-22(29-21)16-10-8-14(2)20(13-16)26-23(27)17-6-4-5-7-18(17)24(26)28/h4-13H,3H2,1-2H3
InChIKeyZTTCITRYPPOIQJ-UHFFFAOYSA-N
MW382.42 g/mol
LogP5.17
Rot. Bonds3

About 2-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]isoindole-1,3-dione

2-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]isoindole-1,3-dione (PubChem CID 168517054) has the molecular formula C24H18N2O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]isoindole-1,3-dione
PubChem CID168517054
Molecular FormulaC24H18N2O3
Molecular Weight382.42 g/mol
Exact Mass382.13
IUPAC Name2-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]isoindole-1,3-dione
SMILESCCc1ccc2oc(-c3ccc(C)c(N4C(=O)c5ccccc5C4=O)c3)nc2c1
InChIInChI=1S/C24H18N2O3/c1-3-15-9-11-21-19(12-15)25-22(29-21)16-10-8-14(2)20(13-16)26-23(27)17-6-4-5-7-18(17)24(26)28/h4-13H,3H2,1-2H3
InChIKeyZTTCITRYPPOIQJ-UHFFFAOYSA-N
XLogP5.17
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.42
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(5-ethyl-1,3-benzoxazol-2-yl)phenol
CID 136658114
4-(5-ethyl-1,3-benzoxazol-2-yl)-N,N-dimethylaniline
CID 91684357
5-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-(2-ethoxyphenyl)isoindole-1,3-dione
CID 17359528
5-(5-chloro-1,3-benzoxazol-2-yl)-2-(2,4-dimethylphenyl)isoindole-1,3-dione
CID 3900436
2-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]ethanamine
CID 82304478
2-(4-ethylphenyl)-5,6-dimethyl-1,3-benzoxazole
CID 95910929
2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione
CID 168517470
N-ethyl-3-(5-ethyl-1,3-benzoxazol-2-yl)aniline
CID 91677714
4-tert-butyl-N-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide
CID 23733257
2-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione
CID 132797663
1-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-N-methylmethanamine
CID 82357631
5-ethyl-2-[7-(5-ethyl-1,3-benzoxazol-2-yl)-3-methyl-9,9-dipropylfluoren-2-yl]-1,3-benzoxazole
CID 59297272

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]isoindole-1,3-dione (CID 168517054) is 2-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]isoindole-1,3-dione is CCc1ccc2oc(-c3ccc(C)c(N4C(=O)c5ccccc5C4=O)c3)nc2c1.
What is the InChIKey of 2-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]isoindole-1,3-dione?
The InChIKey is ZTTCITRYPPOIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O3/c1-3-15-9-11-21-19(12-15)25-22(29-21)16-10-8-14(2)20(13-16)26-23(27)17-6-4-5-7-18(17)24(26)28/h4-13H,3H2,1-2H3.
What are the key properties of 2-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]isoindole-1,3-dione?
2-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]isoindole-1,3-dione has a molecular weight of 382.42 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]isoindole-1,3-dione is sourced from PubChem (CID 168517054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).