(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate

C28H22N2O6 — CID 16589210

IUPAC(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCc1nc(-c2ccccc2)oc1C
InChIInChI=1S/C28H22N2O6/c1-17-23(29-25(36-17)19-8-4-3-5-9-19)16-35-28(33)22-14-18(12-13-24(22)34-2)15-30-26(31)20-10-6-7-11-21(20)27(30)32/h3-14H,15-16H2,1-2H3
InChIKeyCBYCSWXBFGGQMK-UHFFFAOYSA-N
MW482.49 g/mol
LogP4.81
Rot. Bonds7

About (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate

(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate (PubChem CID 16589210) has the molecular formula C28H22N2O6 and a molecular weight of 482.49 g/mol. Its IUPAC name is (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate.

Molecular Properties

Compound Name(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
PubChem CID16589210
Molecular FormulaC28H22N2O6
Molecular Weight482.49 g/mol
Exact Mass482.15
IUPAC Name(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCc1nc(-c2ccccc2)oc1C
InChIInChI=1S/C28H22N2O6/c1-17-23(29-25(36-17)19-8-4-3-5-9-19)16-35-28(33)22-14-18(12-13-24(22)34-2)15-30-26(31)20-10-6-7-11-21(20)27(30)32/h3-14H,15-16H2,1-2H3
InChIKeyCBYCSWXBFGGQMK-UHFFFAOYSA-N
XLogP4.81
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2,4-dimethoxybenzoate
CID 16588780
2-methoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 46541751
2-methylprop-2-enyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 18098564
(2-cyanophenyl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 3379402
2-ethoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 24518441
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-methylbenzoate
CID 16588766
(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
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-fluorobenzoate
CID 16588712
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl naphthalene-1-carboxylate
CID 16588864
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-methoxy-3-nitrobenzoate
CID 16961576
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-hydroxy-3-methylbenzoate
CID 16588903

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
The IUPAC name of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate (CID 16589210) is (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate.
What is the SMILES notation for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
The canonical SMILES for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate is COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCc1nc(-c2ccccc2)oc1C.
What is the InChIKey of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
The InChIKey is CBYCSWXBFGGQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O6/c1-17-23(29-25(36-17)19-8-4-3-5-9-19)16-35-28(33)22-14-18(12-13-24(22)34-2)15-30-26(31)20-10-6-7-11-21(20)27(30)32/h3-14H,15-16H2,1-2H3.
What are the key properties of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate has a molecular weight of 482.49 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate is sourced from PubChem (CID 16589210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).