3-bromo-N-[2-(N-[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]anilino)ethyl]-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide

C38H38Br2N2O6 — CID 17131855

About 3-bromo-N-[2-(N-[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]anilino)ethyl]-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide

3-bromo-N-[2-(N-[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]anilino)ethyl]-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide (PubChem CID 17131855) has the molecular formula C38H38Br2N2O6 and a molecular weight of 778.54 g/mol. Its IUPAC name is 3-bromo-N-[2-(N-[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]anilino)ethyl]-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2-(N-[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]anilino)ethyl]-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide
• PubChem CID: 17131855
• Molecular Formula: C38H38Br2N2O6
• Molecular Weight: 778.54 g/mol
• Exact Mass: 776.11
• IUPAC Name: 3-bromo-N-[2-(N-[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]anilino)ethyl]-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide
• SMILES: O=C(c1ccc(OCC2CCCO2)c(Br)c1)N(CCN(C(=O)c1ccc(OCC2CCCO2)c(Br)c1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H38Br2N2O6/c39-33-23-27(15-17-35(33)47-25-31-13-7-21-45-31)37(43)41(29-9-3-1-4-10-29)19-20-42(30-11-5-2-6-12-30)38(44)28-16-18-36(34(40)24-28)48-26-32-14-8-22-46-32/h1-6,9-12,15-18,23-24,31-32H,7-8,13-14,19-22,25-26H2
• InChIKey: OZVVBKBSWZYCPD-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 77.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.54
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(N-[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]anilino)ethyl]-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide?

The IUPAC name of 3-bromo-N-[2-(N-[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]anilino)ethyl]-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide (CID 17131855) is 3-bromo-N-[2-(N-[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]anilino)ethyl]-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide.

What is the SMILES notation for 3-bromo-N-[2-(N-[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]anilino)ethyl]-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide?

The canonical SMILES for 3-bromo-N-[2-(N-[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]anilino)ethyl]-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide is O=C(c1ccc(OCC2CCCO2)c(Br)c1)N(CCN(C(=O)c1ccc(OCC2CCCO2)c(Br)c1)c1ccccc1)c1ccccc1.

What is the InChIKey of 3-bromo-N-[2-(N-[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]anilino)ethyl]-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide?

The InChIKey is OZVVBKBSWZYCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38Br2N2O6/c39-33-23-27(15-17-35(33)47-25-31-13-7-21-45-31)37(43)41(29-9-3-1-4-10-29)19-20-42(30-11-5-2-6-12-30)38(44)28-16-18-36(34(40)24-28)48-26-32-14-8-22-46-32/h1-6,9-12,15-18,23-24,31-32H,7-8,13-14,19-22,25-26H2.

What are the key properties of 3-bromo-N-[2-(N-[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]anilino)ethyl]-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide?

3-bromo-N-[2-(N-[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]anilino)ethyl]-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide has a molecular weight of 778.54 g/mol, XLogP of 8.32, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-(N-[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]anilino)ethyl]-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide is sourced from PubChem (CID 17131855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).