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

C25H18N2O5 — CID 3379402

IUPAC(2-cyanophenyl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCc1ccccc1C#N
InChIInChI=1S/C25H18N2O5/c1-31-22-11-10-16(14-27-23(28)19-8-4-5-9-20(19)24(27)29)12-21(22)25(30)32-15-18-7-3-2-6-17(18)13-26/h2-12H,14-15H2,1H3
InChIKeyVFUPXIXFPQILQA-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.72
Rot. Bonds6

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

(2-cyanophenyl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate (PubChem CID 3379402) has the molecular formula C25H18N2O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
PubChem CID3379402
Molecular FormulaC25H18N2O5
Molecular Weight426.43 g/mol
Exact Mass426.12
IUPAC Name(2-cyanophenyl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCc1ccccc1C#N
InChIInChI=1S/C25H18N2O5/c1-31-22-11-10-16(14-27-23(28)19-8-4-5-9-20(19)24(27)29)12-21(22)25(30)32-15-18-7-3-2-6-17(18)13-26/h2-12H,14-15H2,1H3
InChIKeyVFUPXIXFPQILQA-UHFFFAOYSA-N
XLogP3.72
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-cyanophenyl)methyl 2-methoxybenzoate
CID 2640366
2-methylprop-2-enyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 18098564
2-ethoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 24518441
(7-methoxy-2-oxochromen-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 3911944
(2-oxo-2-propan-2-yloxyethyl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 27026924
(2-cyanophenyl)methyl 2,4-dimethoxybenzoate
CID 9203493
[2-(2-methoxyphenyl)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 35874107
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 16589210
[2-(3-methylbutylamino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 2667813
(2-cyanophenyl)methyl 2,6-dimethoxybenzoate
CID 4784820
[2-(3-fluoroanilino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 2667788

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
The IUPAC name of (2-cyanophenyl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate (CID 3379402) is (2-cyanophenyl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate.
What is the SMILES notation for (2-cyanophenyl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
The canonical SMILES for (2-cyanophenyl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate is COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCc1ccccc1C#N.
What is the InChIKey of (2-cyanophenyl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
The InChIKey is VFUPXIXFPQILQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O5/c1-31-22-11-10-16(14-27-23(28)19-8-4-5-9-20(19)24(27)29)12-21(22)25(30)32-15-18-7-3-2-6-17(18)13-26/h2-12H,14-15H2,1H3.
What are the key properties of (2-cyanophenyl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
(2-cyanophenyl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate has a molecular weight of 426.43 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate is sourced from PubChem (CID 3379402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).