2-methylprop-2-enyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate

C21H19NO5 — CID 18098564

IUPAC2-methylprop-2-enyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
SMILESC=C(C)COC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC
InChIInChI=1S/C21H19NO5/c1-13(2)12-27-21(25)17-10-14(8-9-18(17)26-3)11-22-19(23)15-6-4-5-7-16(15)20(22)24/h4-10H,1,11-12H2,2-3H3
InChIKeyUTIYVKQJRRNPBT-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.22
Rot. Bonds6

About 2-methylprop-2-enyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate

2-methylprop-2-enyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate (PubChem CID 18098564) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2-methylprop-2-enyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate.

Molecular Properties

Compound Name2-methylprop-2-enyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
PubChem CID18098564
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name2-methylprop-2-enyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
SMILESC=C(C)COC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC
InChIInChI=1S/C21H19NO5/c1-13(2)12-27-21(25)17-10-14(8-9-18(17)26-3)11-22-19(23)15-6-4-5-7-16(15)20(22)24/h4-10H,1,11-12H2,2-3H3
InChIKeyUTIYVKQJRRNPBT-UHFFFAOYSA-N
XLogP3.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 46541751
(2-oxo-2-propan-2-yloxyethyl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 27026924
[2-(2-methoxyphenyl)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 35874107
2-ethoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 24518441
[2-(3-methylbutylamino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 2667813
[2-(3-fluoroanilino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 2667788
(2-cyanophenyl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 3379402
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 2667928
N-benzyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzamide
CID 7945607
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 7916782
(7-methoxy-2-oxochromen-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 3911944
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 16589210

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
The IUPAC name of 2-methylprop-2-enyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate (CID 18098564) is 2-methylprop-2-enyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate.
What is the SMILES notation for 2-methylprop-2-enyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
The canonical SMILES for 2-methylprop-2-enyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate is C=C(C)COC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC.
What is the InChIKey of 2-methylprop-2-enyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
The InChIKey is UTIYVKQJRRNPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-13(2)12-27-21(25)17-10-14(8-9-18(17)26-3)11-22-19(23)15-6-4-5-7-16(15)20(22)24/h4-10H,1,11-12H2,2-3H3.
What are the key properties of 2-methylprop-2-enyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
2-methylprop-2-enyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate has a molecular weight of 365.39 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate is sourced from PubChem (CID 18098564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).