2-(3-methylphenoxy)ethyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate

C22H23NO6 — CID 7738407

IUPAC2-(3-methylphenoxy)ethyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOCCCN1C(=O)c2ccc(C(=O)OCCOc3cccc(C)c3)cc2C1=O
InChIInChI=1S/C22H23NO6/c1-15-5-3-6-17(13-15)28-11-12-29-22(26)16-7-8-18-19(14-16)21(25)23(20(18)24)9-4-10-27-2/h3,5-8,13-14H,4,9-12H2,1-2H3
InChIKeyFBKMHQCRMJTHFS-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.86
Rot. Bonds9

About 2-(3-methylphenoxy)ethyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate

2-(3-methylphenoxy)ethyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 7738407) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID7738407
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name2-(3-methylphenoxy)ethyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOCCCN1C(=O)c2ccc(C(=O)OCCOc3cccc(C)c3)cc2C1=O
InChIInChI=1S/C22H23NO6/c1-15-5-3-6-17(13-15)28-11-12-29-22(26)16-7-8-18-19(14-16)21(25)23(20(18)24)9-4-10-27-2/h3,5-8,13-14H,4,9-12H2,1-2H3
InChIKeyFBKMHQCRMJTHFS-UHFFFAOYSA-N
XLogP2.86
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3-methylphenoxy)ethyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738451
(3-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 55634608
(4-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 26962004
N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione
CID 19830935
N-(2,6-dimethylphenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 3744208
2-(3-methoxypropyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108537943
2-(3-methylphenoxy)ethyl 3-(methoxymethyl)benzoate
CID 55386133
2-phenoxyethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7270492
(4-cyanophenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 2687440
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 2639444
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 2639445
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 2642625

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-(3-methylphenoxy)ethyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate (CID 7738407) is 2-(3-methylphenoxy)ethyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate is COCCCN1C(=O)c2ccc(C(=O)OCCOc3cccc(C)c3)cc2C1=O.
What is the InChIKey of 2-(3-methylphenoxy)ethyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is FBKMHQCRMJTHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-15-5-3-6-17(13-15)28-11-12-29-22(26)16-7-8-18-19(14-16)21(25)23(20(18)24)9-4-10-27-2/h3,5-8,13-14H,4,9-12H2,1-2H3.
What are the key properties of 2-(3-methylphenoxy)ethyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
2-(3-methylphenoxy)ethyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 7738407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).