ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate

C22H25NO3 — CID 134332465

IUPACethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate
SMILESCCOC(=O)Cc1c(C)c2c(c(C)c1-c1ccc(C)cc1)CN(C=O)C2
InChIInChI=1S/C22H25NO3/c1-5-26-21(25)10-18-15(3)19-11-23(13-24)12-20(19)16(4)22(18)17-8-6-14(2)7-9-17/h6-9,13H,5,10-12H2,1-4H3
InChIKeyQVUWYVCZJOUPIZ-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.86
Rot. Bonds5

About ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate

ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate (PubChem CID 134332465) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate
PubChem CID134332465
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Nameethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate
SMILESCCOC(=O)Cc1c(C)c2c(c(C)c1-c1ccc(C)cc1)CN(C=O)C2
InChIInChI=1S/C22H25NO3/c1-5-26-21(25)10-18-15(3)19-11-23(13-24)12-20(19)16(4)22(18)17-8-6-14(2)7-9-17/h6-9,13H,5,10-12H2,1-4H3
InChIKeyQVUWYVCZJOUPIZ-UHFFFAOYSA-N
XLogP3.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate?
The IUPAC name of ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate (CID 134332465) is ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate?
The canonical SMILES for ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate is CCOC(=O)Cc1c(C)c2c(c(C)c1-c1ccc(C)cc1)CN(C=O)C2.
What is the InChIKey of ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate?
The InChIKey is QVUWYVCZJOUPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-5-26-21(25)10-18-15(3)19-11-23(13-24)12-20(19)16(4)22(18)17-8-6-14(2)7-9-17/h6-9,13H,5,10-12H2,1-4H3.
What are the key properties of ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate?
ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate has a molecular weight of 351.45 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate is sourced from PubChem (CID 134332465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).