1,3-benzoxazol-2-ylmethyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate

C24H16N2O5 — CID 39811476

IUPAC1,3-benzoxazol-2-ylmethyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(OCc1nc2ccccc2o1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C24H16N2O5/c27-22-17-11-10-16(12-18(17)23(28)26(22)13-15-6-2-1-3-7-15)24(29)30-14-21-25-19-8-4-5-9-20(19)31-21/h1-12H,13-14H2
InChIKeyZZUDQTXNAUHBQN-UHFFFAOYSA-N
MW412.40 g/mol
LogP3.98
Rot. Bonds5

About 1,3-benzoxazol-2-ylmethyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate

1,3-benzoxazol-2-ylmethyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 39811476) has the molecular formula C24H16N2O5 and a molecular weight of 412.40 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylmethyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylmethyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID39811476
Molecular FormulaC24H16N2O5
Molecular Weight412.40 g/mol
Exact Mass412.11
IUPAC Name1,3-benzoxazol-2-ylmethyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(OCc1nc2ccccc2o1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C24H16N2O5/c27-22-17-11-10-16(12-18(17)23(28)26(22)13-15-6-2-1-3-7-15)24(29)30-14-21-25-19-8-4-5-9-20(19)31-21/h1-12H,13-14H2
InChIKeyZZUDQTXNAUHBQN-UHFFFAOYSA-N
XLogP3.98
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.98
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-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 29404753
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 30591293
(1,3-dioxoisoindol-2-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 4020226
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55355977
(2-methyl-1,3-thiazol-4-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489718
5-(1,3-benzoxazol-2-yl)-2-benzylisoindole-1,3-dione
CID 2204236
(3-cyanophenyl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 7738679
1,3-benzoxazol-2-ylmethyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 40763818
[2-(methylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31198481
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate
CID 9449734
propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 43018408

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylmethyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 1,3-benzoxazol-2-ylmethyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate (CID 39811476) is 1,3-benzoxazol-2-ylmethyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 1,3-benzoxazol-2-ylmethyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 1,3-benzoxazol-2-ylmethyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate is O=C(OCc1nc2ccccc2o1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of 1,3-benzoxazol-2-ylmethyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is ZZUDQTXNAUHBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O5/c27-22-17-11-10-16(12-18(17)23(28)26(22)13-15-6-2-1-3-7-15)24(29)30-14-21-25-19-8-4-5-9-20(19)31-21/h1-12H,13-14H2.
What are the key properties of 1,3-benzoxazol-2-ylmethyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
1,3-benzoxazol-2-ylmethyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 412.40 g/mol, XLogP of 3.98, 5 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-benzyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 39811476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).