1,3-benzoxazol-2-ylmethyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

C23H13ClN2O5 — CID 29404753

IUPAC1,3-benzoxazol-2-ylmethyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(OCc1nc2ccccc2o1)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O
InChIInChI=1S/C23H13ClN2O5/c24-14-6-8-15(9-7-14)26-21(27)16-10-5-13(11-17(16)22(26)28)23(29)30-12-20-25-18-3-1-2-4-19(18)31-20/h1-11H,12H2
InChIKeyHFTWONHWTMKORQ-UHFFFAOYSA-N
MW432.82 g/mol
LogP4.64
Rot. Bonds4

About 1,3-benzoxazol-2-ylmethyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

1,3-benzoxazol-2-ylmethyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 29404753) has the molecular formula C23H13ClN2O5 and a molecular weight of 432.82 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylmethyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylmethyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID29404753
Molecular FormulaC23H13ClN2O5
Molecular Weight432.82 g/mol
Exact Mass432.05
IUPAC Name1,3-benzoxazol-2-ylmethyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(OCc1nc2ccccc2o1)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O
InChIInChI=1S/C23H13ClN2O5/c24-14-6-8-15(9-7-14)26-21(27)16-10-5-13(11-17(16)22(26)28)23(29)30-12-20-25-18-3-1-2-4-19(18)31-20/h1-11H,12H2
InChIKeyHFTWONHWTMKORQ-UHFFFAOYSA-N
XLogP4.64
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.82
LogP ≤ 54.64
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

1,3-benzoxazol-2-ylmethyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 39811476
(3-chlorophenyl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 18276790
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1217325
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3315105
1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate
CID 9449734
[2-(benzylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4801085
benzyl 2-[3-(6-carbonochloridoyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 86600622
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2616922
benzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7359783
1,3-benzoxazol-2-ylmethyl 4-(dimethylamino)benzoate
CID 9325069
[2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126188950
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16506188

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylmethyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 1,3-benzoxazol-2-ylmethyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 29404753) is 1,3-benzoxazol-2-ylmethyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 1,3-benzoxazol-2-ylmethyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 1,3-benzoxazol-2-ylmethyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is O=C(OCc1nc2ccccc2o1)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O.
What is the InChIKey of 1,3-benzoxazol-2-ylmethyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is HFTWONHWTMKORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClN2O5/c24-14-6-8-15(9-7-14)26-21(27)16-10-5-13(11-17(16)22(26)28)23(29)30-12-20-25-18-3-1-2-4-19(18)31-20/h1-11H,12H2.
What are the key properties of 1,3-benzoxazol-2-ylmethyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
1,3-benzoxazol-2-ylmethyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 432.82 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-ylmethyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 29404753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).