2-[2-(2-chloroanilino)-1-[3-[3-(2,4-dimethylphenoxy)propyl]-4-oxoquinazolin-2-yl]-2-oxoethyl]-1,3-dioxoisoindole-5-carboxylic acid

C36H29ClN4O7 — CID 20722318

About 2-[2-(2-chloroanilino)-1-[3-[3-(2,4-dimethylphenoxy)propyl]-4-oxoquinazolin-2-yl]-2-oxoethyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[2-(2-chloroanilino)-1-[3-[3-(2,4-dimethylphenoxy)propyl]-4-oxoquinazolin-2-yl]-2-oxoethyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 20722318) has the molecular formula C36H29ClN4O7 and a molecular weight of 665.10 g/mol. Its IUPAC name is 2-[2-(2-chloroanilino)-1-[3-[3-(2,4-dimethylphenoxy)propyl]-4-oxoquinazolin-2-yl]-2-oxoethyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-(2-chloroanilino)-1-[3-[3-(2,4-dimethylphenoxy)propyl]-4-oxoquinazolin-2-yl]-2-oxoethyl]-1,3-dioxoisoindole-5-carboxylic acid
• PubChem CID: 20722318
• Molecular Formula: C36H29ClN4O7
• Molecular Weight: 665.10 g/mol
• Exact Mass: 664.17
• IUPAC Name: 2-[2-(2-chloroanilino)-1-[3-[3-(2,4-dimethylphenoxy)propyl]-4-oxoquinazolin-2-yl]-2-oxoethyl]-1,3-dioxoisoindole-5-carboxylic acid
• SMILES: Cc1ccc(OCCCn2c(C(C(=O)Nc3ccccc3Cl)N3C(=O)c4ccc(C(=O)O)cc4C3=O)nc3ccccc3c2=O)c(C)c1
• InChI: InChI=1S/C36H29ClN4O7/c1-20-12-15-29(21(2)18-20)48-17-7-16-40-31(38-27-10-5-3-8-24(27)33(40)43)30(32(42)39-28-11-6-4-9-26(28)37)41-34(44)23-14-13-22(36(46)47)19-25(23)35(41)45/h3-6,8-15,18-19,30H,7,16-17H2,1-2H3,(H,39,42)(H,46,47)
• InChIKey: NBCKMBIZVVZMDI-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 147.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.10
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroanilino)-1-[3-[3-(2,4-dimethylphenoxy)propyl]-4-oxoquinazolin-2-yl]-2-oxoethyl]-1,3-dioxoisoindole-5-carboxylic acid?

The IUPAC name of 2-[2-(2-chloroanilino)-1-[3-[3-(2,4-dimethylphenoxy)propyl]-4-oxoquinazolin-2-yl]-2-oxoethyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 20722318) is 2-[2-(2-chloroanilino)-1-[3-[3-(2,4-dimethylphenoxy)propyl]-4-oxoquinazolin-2-yl]-2-oxoethyl]-1,3-dioxoisoindole-5-carboxylic acid.

What is the SMILES notation for 2-[2-(2-chloroanilino)-1-[3-[3-(2,4-dimethylphenoxy)propyl]-4-oxoquinazolin-2-yl]-2-oxoethyl]-1,3-dioxoisoindole-5-carboxylic acid?

The canonical SMILES for 2-[2-(2-chloroanilino)-1-[3-[3-(2,4-dimethylphenoxy)propyl]-4-oxoquinazolin-2-yl]-2-oxoethyl]-1,3-dioxoisoindole-5-carboxylic acid is Cc1ccc(OCCCn2c(C(C(=O)Nc3ccccc3Cl)N3C(=O)c4ccc(C(=O)O)cc4C3=O)nc3ccccc3c2=O)c(C)c1.

What is the InChIKey of 2-[2-(2-chloroanilino)-1-[3-[3-(2,4-dimethylphenoxy)propyl]-4-oxoquinazolin-2-yl]-2-oxoethyl]-1,3-dioxoisoindole-5-carboxylic acid?

The InChIKey is NBCKMBIZVVZMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29ClN4O7/c1-20-12-15-29(21(2)18-20)48-17-7-16-40-31(38-27-10-5-3-8-24(27)33(40)43)30(32(42)39-28-11-6-4-9-26(28)37)41-34(44)23-14-13-22(36(46)47)19-25(23)35(41)45/h3-6,8-15,18-19,30H,7,16-17H2,1-2H3,(H,39,42)(H,46,47).

What are the key properties of 2-[2-(2-chloroanilino)-1-[3-[3-(2,4-dimethylphenoxy)propyl]-4-oxoquinazolin-2-yl]-2-oxoethyl]-1,3-dioxoisoindole-5-carboxylic acid?

2-[2-(2-chloroanilino)-1-[3-[3-(2,4-dimethylphenoxy)propyl]-4-oxoquinazolin-2-yl]-2-oxoethyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 665.10 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-chloroanilino)-1-[3-[3-(2,4-dimethylphenoxy)propyl]-4-oxoquinazolin-2-yl]-2-oxoethyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 20722318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).