[4-[3-(dimethylcarbamoyl)-4-formylbenzoyl]oxy-3-methylphenyl] 2-(ethylamino)-1,3-dioxoisoindole-5-carboxylate

C29H25N3O8 — CID 142623826

IUPAC[4-[3-(dimethylcarbamoyl)-4-formylbenzoyl]oxy-3-methylphenyl] 2-(ethylamino)-1,3-dioxoisoindole-5-carboxylate
SMILESCCNN1C(=O)c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(C=O)c(C(=O)N(C)C)c4)c(C)c3)cc2C1=O
InChIInChI=1S/C29H25N3O8/c1-5-30-32-26(35)21-10-8-18(14-23(21)27(32)36)28(37)39-20-9-11-24(16(2)12-20)40-29(38)17-6-7-19(15-33)22(13-17)25(34)31(3)4/h6-15,30H,5H2,1-4H3
InChIKeyOYRWZLNOASDCNY-UHFFFAOYSA-N
MW543.53 g/mol
LogP3.07
Rot. Bonds8

About [4-[3-(dimethylcarbamoyl)-4-formylbenzoyl]oxy-3-methylphenyl] 2-(ethylamino)-1,3-dioxoisoindole-5-carboxylate

[4-[3-(dimethylcarbamoyl)-4-formylbenzoyl]oxy-3-methylphenyl] 2-(ethylamino)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 142623826) has the molecular formula C29H25N3O8 and a molecular weight of 543.53 g/mol. Its IUPAC name is [4-[3-(dimethylcarbamoyl)-4-formylbenzoyl]oxy-3-methylphenyl] 2-(ethylamino)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[4-[3-(dimethylcarbamoyl)-4-formylbenzoyl]oxy-3-methylphenyl] 2-(ethylamino)-1,3-dioxoisoindole-5-carboxylate
PubChem CID142623826
Molecular FormulaC29H25N3O8
Molecular Weight543.53 g/mol
Exact Mass543.16
IUPAC Name[4-[3-(dimethylcarbamoyl)-4-formylbenzoyl]oxy-3-methylphenyl] 2-(ethylamino)-1,3-dioxoisoindole-5-carboxylate
SMILESCCNN1C(=O)c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(C=O)c(C(=O)N(C)C)c4)c(C)c3)cc2C1=O
InChIInChI=1S/C29H25N3O8/c1-5-30-32-26(35)21-10-8-18(14-23(21)27(32)36)28(37)39-20-9-11-24(16(2)12-20)40-29(38)17-6-7-19(15-33)22(13-17)25(34)31(3)4/h6-15,30H,5H2,1-4H3
InChIKeyOYRWZLNOASDCNY-UHFFFAOYSA-N
XLogP3.07
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.53
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(dimethylcarbamoyl)-4-formylbenzoyl]oxy-3-methylphenyl] 2-(ethylamino)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [4-[3-(dimethylcarbamoyl)-4-formylbenzoyl]oxy-3-methylphenyl] 2-(ethylamino)-1,3-dioxoisoindole-5-carboxylate (CID 142623826) is [4-[3-(dimethylcarbamoyl)-4-formylbenzoyl]oxy-3-methylphenyl] 2-(ethylamino)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [4-[3-(dimethylcarbamoyl)-4-formylbenzoyl]oxy-3-methylphenyl] 2-(ethylamino)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [4-[3-(dimethylcarbamoyl)-4-formylbenzoyl]oxy-3-methylphenyl] 2-(ethylamino)-1,3-dioxoisoindole-5-carboxylate is CCNN1C(=O)c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(C=O)c(C(=O)N(C)C)c4)c(C)c3)cc2C1=O.
What is the InChIKey of [4-[3-(dimethylcarbamoyl)-4-formylbenzoyl]oxy-3-methylphenyl] 2-(ethylamino)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is OYRWZLNOASDCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O8/c1-5-30-32-26(35)21-10-8-18(14-23(21)27(32)36)28(37)39-20-9-11-24(16(2)12-20)40-29(38)17-6-7-19(15-33)22(13-17)25(34)31(3)4/h6-15,30H,5H2,1-4H3.
What are the key properties of [4-[3-(dimethylcarbamoyl)-4-formylbenzoyl]oxy-3-methylphenyl] 2-(ethylamino)-1,3-dioxoisoindole-5-carboxylate?
[4-[3-(dimethylcarbamoyl)-4-formylbenzoyl]oxy-3-methylphenyl] 2-(ethylamino)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 543.53 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(dimethylcarbamoyl)-4-formylbenzoyl]oxy-3-methylphenyl] 2-(ethylamino)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 142623826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).