methyl 3-[2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-2-oxoethyl]benzoate

C38H40N2O4 — CID 153004400

About methyl 3-[2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-2-oxoethyl]benzoate

methyl 3-[2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-2-oxoethyl]benzoate (PubChem CID 153004400) has the molecular formula C38H40N2O4 and a molecular weight of 588.75 g/mol. Its IUPAC name is methyl 3-[2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-2-oxoethyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-2-oxoethyl]benzoate
• PubChem CID: 153004400
• Molecular Formula: C38H40N2O4
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.30
• IUPAC Name: methyl 3-[2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-2-oxoethyl]benzoate
• SMILES: COC(=O)c1cccc(CC(=O)c2cccc(N(Cc3ccc(-c4ccc(N(C)C)cc4)cc3)C(=O)C3CCCCC3)c2)c1
• InChI: InChI=1S/C38H40N2O4/c1-39(2)34-21-19-30(20-22-34)29-17-15-27(16-18-29)26-40(37(42)31-10-5-4-6-11-31)35-14-8-12-32(25-35)36(41)24-28-9-7-13-33(23-28)38(43)44-3/h7-9,12-23,25,31H,4-6,10-11,24,26H2,1-3H3
• InChIKey: UYUFYOJPJDUZJE-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-2-oxoethyl]benzoate?

The IUPAC name of methyl 3-[2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-2-oxoethyl]benzoate (CID 153004400) is methyl 3-[2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-2-oxoethyl]benzoate.

What is the SMILES notation for methyl 3-[2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-2-oxoethyl]benzoate?

The canonical SMILES for methyl 3-[2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-2-oxoethyl]benzoate is COC(=O)c1cccc(CC(=O)c2cccc(N(Cc3ccc(-c4ccc(N(C)C)cc4)cc3)C(=O)C3CCCCC3)c2)c1.

What is the InChIKey of methyl 3-[2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-2-oxoethyl]benzoate?

The InChIKey is UYUFYOJPJDUZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O4/c1-39(2)34-21-19-30(20-22-34)29-17-15-27(16-18-29)26-40(37(42)31-10-5-4-6-11-31)35-14-8-12-32(25-35)36(41)24-28-9-7-13-33(23-28)38(43)44-3/h7-9,12-23,25,31H,4-6,10-11,24,26H2,1-3H3.

What are the key properties of methyl 3-[2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-2-oxoethyl]benzoate?

methyl 3-[2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-2-oxoethyl]benzoate has a molecular weight of 588.75 g/mol, XLogP of 7.75, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-2-oxoethyl]benzoate is sourced from PubChem (CID 153004400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).