(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

C21H15ClN2O5 — CID 4242540

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1noc(C)c1COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O
InChIInChI=1S/C21H15ClN2O5/c1-11-16(12(2)29-23-11)10-28-21(27)13-7-8-14-15(9-13)20(26)24(19(14)25)18-6-4-3-5-17(18)22/h3-9H,10H2,1-2H3
InChIKeyBAQKWDBRWPMYCR-UHFFFAOYSA-N
MW410.81 g/mol
LogP4.10
Rot. Bonds4

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 4242540) has the molecular formula C21H15ClN2O5 and a molecular weight of 410.81 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID4242540
Molecular FormulaC21H15ClN2O5
Molecular Weight410.81 g/mol
Exact Mass410.07
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1noc(C)c1COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O
InChIInChI=1S/C21H15ClN2O5/c1-11-16(12(2)29-23-11)10-28-21(27)13-7-8-14-15(9-13)20(26)24(19(14)25)18-6-4-3-5-17(18)22/h3-9H,10H2,1-2H3
InChIKeyBAQKWDBRWPMYCR-UHFFFAOYSA-N
XLogP4.10
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.81
LogP ≤ 54.10
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-oxopropyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1218329
(4-methoxyphenyl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16577462
(2-fluorophenyl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7637726
methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2336595
2-ethoxyethyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24518426
(2,4-dichlorophenyl)methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 18285008
(4-bromophenyl)methyl 2-(3-chloro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2067489
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2619857
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2437348
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1188306
[2-oxo-2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)ethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24593355
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18192237

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 4242540) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1noc(C)c1COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is BAQKWDBRWPMYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O5/c1-11-16(12(2)29-23-11)10-28-21(27)13-7-8-14-15(9-13)20(26)24(19(14)25)18-6-4-3-5-17(18)22/h3-9H,10H2,1-2H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 410.81 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 4242540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).