1,2-dichloro-4-methylbenzene;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate

C27H26Cl2N2O5 — CID 142150757

About 1,2-dichloro-4-methylbenzene;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate

1,2-dichloro-4-methylbenzene;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate (PubChem CID 142150757) has the molecular formula C27H26Cl2N2O5 and a molecular weight of 529.42 g/mol. Its IUPAC name is 1,2-dichloro-4-methylbenzene;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate.

Molecular Properties

• Compound Name: 1,2-dichloro-4-methylbenzene;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate
• PubChem CID: 142150757
• Molecular Formula: C27H26Cl2N2O5
• Molecular Weight: 529.42 g/mol
• Exact Mass: 528.12
• IUPAC Name: 1,2-dichloro-4-methylbenzene;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate
• SMILES: COC(=O)CN(CCCC=O)C(=O)c1c(OC)c(C#N)cc2ccccc12.Cc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C20H20N2O5.C7H6Cl2/c1-26-17(24)13-22(9-5-6-10-23)20(25)18-16-8-4-3-7-14(16)11-15(12-21)19(18)27-2;1-5-2-3-6(8)7(9)4-5/h3-4,7-8,10-11H,5-6,9,13H2,1-2H3;2-4H,1H3
• InChIKey: ROZKFZABJUGTEF-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 96.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.42
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-methylbenzene;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate?

The IUPAC name of 1,2-dichloro-4-methylbenzene;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate (CID 142150757) is 1,2-dichloro-4-methylbenzene;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate.

What is the SMILES notation for 1,2-dichloro-4-methylbenzene;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate?

The canonical SMILES for 1,2-dichloro-4-methylbenzene;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate is COC(=O)CN(CCCC=O)C(=O)c1c(OC)c(C#N)cc2ccccc12.Cc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 1,2-dichloro-4-methylbenzene;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate?

The InChIKey is ROZKFZABJUGTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5.C7H6Cl2/c1-26-17(24)13-22(9-5-6-10-23)20(25)18-16-8-4-3-7-14(16)11-15(12-21)19(18)27-2;1-5-2-3-6(8)7(9)4-5/h3-4,7-8,10-11H,5-6,9,13H2,1-2H3;2-4H,1H3.

What are the key properties of 1,2-dichloro-4-methylbenzene;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate?

1,2-dichloro-4-methylbenzene;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate has a molecular weight of 529.42 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dichloro-4-methylbenzene;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate is sourced from PubChem (CID 142150757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).