N-[2-ethyl-4-[[3-ethyl-5-methyl-4-[(4-oxochromene-2-carbonyl)amino]phenyl]methyl]-5-methylphenyl]-4-oxochromene-2-carboxamide

C39H34N2O6 — CID 51059439

About N-[2-ethyl-4-[[3-ethyl-5-methyl-4-[(4-oxochromene-2-carbonyl)amino]phenyl]methyl]-5-methylphenyl]-4-oxochromene-2-carboxamide

N-[2-ethyl-4-[[3-ethyl-5-methyl-4-[(4-oxochromene-2-carbonyl)amino]phenyl]methyl]-5-methylphenyl]-4-oxochromene-2-carboxamide (PubChem CID 51059439) has the molecular formula C39H34N2O6 and a molecular weight of 626.71 g/mol. Its IUPAC name is N-[2-ethyl-4-[[3-ethyl-5-methyl-4-[(4-oxochromene-2-carbonyl)amino]phenyl]methyl]-5-methylphenyl]-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-ethyl-4-[[3-ethyl-5-methyl-4-[(4-oxochromene-2-carbonyl)amino]phenyl]methyl]-5-methylphenyl]-4-oxochromene-2-carboxamide
• PubChem CID: 51059439
• Molecular Formula: C39H34N2O6
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.24
• IUPAC Name: N-[2-ethyl-4-[[3-ethyl-5-methyl-4-[(4-oxochromene-2-carbonyl)amino]phenyl]methyl]-5-methylphenyl]-4-oxochromene-2-carboxamide
• SMILES: CCc1cc(Cc2cc(C)c(NC(=O)c3cc(=O)c4ccccc4o3)c(CC)c2)c(C)cc1NC(=O)c1cc(=O)c2ccccc2o1
• InChI: InChI=1S/C39H34N2O6/c1-5-25-19-27(22(3)16-30(25)40-38(44)35-20-31(42)28-11-7-9-13-33(28)46-35)18-24-15-23(4)37(26(6-2)17-24)41-39(45)36-21-32(43)29-12-8-10-14-34(29)47-36/h7-17,19-21H,5-6,18H2,1-4H3,(H,40,44)(H,41,45)
• InChIKey: VNJDBRGWJKSHMS-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 118.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-4-[[3-ethyl-5-methyl-4-[(4-oxochromene-2-carbonyl)amino]phenyl]methyl]-5-methylphenyl]-4-oxochromene-2-carboxamide?

The IUPAC name of N-[2-ethyl-4-[[3-ethyl-5-methyl-4-[(4-oxochromene-2-carbonyl)amino]phenyl]methyl]-5-methylphenyl]-4-oxochromene-2-carboxamide (CID 51059439) is N-[2-ethyl-4-[[3-ethyl-5-methyl-4-[(4-oxochromene-2-carbonyl)amino]phenyl]methyl]-5-methylphenyl]-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[2-ethyl-4-[[3-ethyl-5-methyl-4-[(4-oxochromene-2-carbonyl)amino]phenyl]methyl]-5-methylphenyl]-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[2-ethyl-4-[[3-ethyl-5-methyl-4-[(4-oxochromene-2-carbonyl)amino]phenyl]methyl]-5-methylphenyl]-4-oxochromene-2-carboxamide is CCc1cc(Cc2cc(C)c(NC(=O)c3cc(=O)c4ccccc4o3)c(CC)c2)c(C)cc1NC(=O)c1cc(=O)c2ccccc2o1.

What is the InChIKey of N-[2-ethyl-4-[[3-ethyl-5-methyl-4-[(4-oxochromene-2-carbonyl)amino]phenyl]methyl]-5-methylphenyl]-4-oxochromene-2-carboxamide?

The InChIKey is VNJDBRGWJKSHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N2O6/c1-5-25-19-27(22(3)16-30(25)40-38(44)35-20-31(42)28-11-7-9-13-33(28)46-35)18-24-15-23(4)37(26(6-2)17-24)41-39(45)36-21-32(43)29-12-8-10-14-34(29)47-36/h7-17,19-21H,5-6,18H2,1-4H3,(H,40,44)(H,41,45).

What are the key properties of N-[2-ethyl-4-[[3-ethyl-5-methyl-4-[(4-oxochromene-2-carbonyl)amino]phenyl]methyl]-5-methylphenyl]-4-oxochromene-2-carboxamide?

N-[2-ethyl-4-[[3-ethyl-5-methyl-4-[(4-oxochromene-2-carbonyl)amino]phenyl]methyl]-5-methylphenyl]-4-oxochromene-2-carboxamide has a molecular weight of 626.71 g/mol, XLogP of 7.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-ethyl-4-[[3-ethyl-5-methyl-4-[(4-oxochromene-2-carbonyl)amino]phenyl]methyl]-5-methylphenyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 51059439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).