methyl 2-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-(2-methoxy-2-oxoethyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]acetate

C48H48N2O4 — CID 19973794

About methyl 2-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-(2-methoxy-2-oxoethyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]acetate

methyl 2-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-(2-methoxy-2-oxoethyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]acetate (PubChem CID 19973794) has the molecular formula C48H48N2O4 and a molecular weight of 716.92 g/mol. Its IUPAC name is methyl 2-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-(2-methoxy-2-oxoethyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-(2-methoxy-2-oxoethyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]acetate
• PubChem CID: 19973794
• Molecular Formula: C48H48N2O4
• Molecular Weight: 716.92 g/mol
• Exact Mass: 716.36
• IUPAC Name: methyl 2-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-(2-methoxy-2-oxoethyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]acetate
• SMILES: COC(=O)Cc1ccc(N(c2ccc(C)c(C)c2)c2ccc(-c3ccc(N(c4ccc(CC(=O)OC)cc4)c4ccc(C)c(C)c4)c(C)c3)cc2C)cc1
• InChI: InChI=1S/C48H48N2O4/c1-31-9-17-43(27-33(31)3)49(41-19-11-37(12-20-41)29-47(51)53-7)45-23-15-39(25-35(45)5)40-16-24-46(36(6)26-40)50(44-18-10-32(2)34(4)28-44)42-21-13-38(14-22-42)30-48(52)54-8/h9-28H,29-30H2,1-8H3
• InChIKey: AYIBSOZPFMLSNM-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.92
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-(2-methoxy-2-oxoethyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]acetate?

The IUPAC name of methyl 2-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-(2-methoxy-2-oxoethyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]acetate (CID 19973794) is methyl 2-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-(2-methoxy-2-oxoethyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]acetate.

What is the SMILES notation for methyl 2-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-(2-methoxy-2-oxoethyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]acetate?

The canonical SMILES for methyl 2-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-(2-methoxy-2-oxoethyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]acetate is COC(=O)Cc1ccc(N(c2ccc(C)c(C)c2)c2ccc(-c3ccc(N(c4ccc(CC(=O)OC)cc4)c4ccc(C)c(C)c4)c(C)c3)cc2C)cc1.

What is the InChIKey of methyl 2-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-(2-methoxy-2-oxoethyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]acetate?

The InChIKey is AYIBSOZPFMLSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N2O4/c1-31-9-17-43(27-33(31)3)49(41-19-11-37(12-20-41)29-47(51)53-7)45-23-15-39(25-35(45)5)40-16-24-46(36(6)26-40)50(44-18-10-32(2)34(4)28-44)42-21-13-38(14-22-42)30-48(52)54-8/h9-28H,29-30H2,1-8H3.

What are the key properties of methyl 2-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-(2-methoxy-2-oxoethyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]acetate?

methyl 2-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-(2-methoxy-2-oxoethyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]acetate has a molecular weight of 716.92 g/mol, XLogP of 11.57, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-(N-[4-[4-[N-(3,4-dimethylphenyl)-4-(2-methoxy-2-oxoethyl)anilino]-3-methylphenyl]-2-methylphenyl]-3,4-dimethylanilino)phenyl]acetate is sourced from PubChem (CID 19973794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).