(2-methylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate

C21H21NO5 — CID 7738451

IUPAC(2-methylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOCCCN1C(=O)c2ccc(C(=O)OCc3ccccc3C)cc2C1=O
InChIInChI=1S/C21H21NO5/c1-14-6-3-4-7-16(14)13-27-21(25)15-8-9-17-18(12-15)20(24)22(19(17)23)10-5-11-26-2/h3-4,6-9,12H,5,10-11,13H2,1-2H3
InChIKeyOGYAVEVONQXBKR-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.98
Rot. Bonds7

About (2-methylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate

(2-methylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 7738451) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is (2-methylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(2-methylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID7738451
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name(2-methylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOCCCN1C(=O)c2ccc(C(=O)OCc3ccccc3C)cc2C1=O
InChIInChI=1S/C21H21NO5/c1-14-6-3-4-7-16(14)13-27-21(25)15-8-9-17-18(12-15)20(24)22(19(17)23)10-5-11-26-2/h3-4,6-9,12H,5,10-11,13H2,1-2H3
InChIKeyOGYAVEVONQXBKR-UHFFFAOYSA-N
XLogP2.98
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 26962004
(2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359862
(3-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 55634608
(7-methoxy-2-oxochromen-4-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 41178785
(2-fluorophenyl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2617107
(4-cyanophenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 2687440
N-(2,6-dimethylphenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 3744208
2-(3-methylphenoxy)ethyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738407
[2-(2-acetylanilino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 41178780
2-(3-methoxypropyl)-N-[3-[(2-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 4594385
(1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 3564306
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 42986506

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (2-methylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate (CID 7738451) is (2-methylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (2-methylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (2-methylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate is COCCCN1C(=O)c2ccc(C(=O)OCc3ccccc3C)cc2C1=O.
What is the InChIKey of (2-methylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is OGYAVEVONQXBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-14-6-3-4-7-16(14)13-27-21(25)15-8-9-17-18(12-15)20(24)22(19(17)23)10-5-11-26-2/h3-4,6-9,12H,5,10-11,13H2,1-2H3.
What are the key properties of (2-methylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
(2-methylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 7738451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).