ethyl 2-[2-[7-[2-chloro-3-[2-chloro-3-[4-[2-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]-3-hydroxypropanoate

C42H44Cl2N4O10 — CID 167292809

About ethyl 2-[2-[7-[2-chloro-3-[2-chloro-3-[4-[2-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]-3-hydroxypropanoate

ethyl 2-[2-[7-[2-chloro-3-[2-chloro-3-[4-[2-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]-3-hydroxypropanoate (PubChem CID 167292809) has the molecular formula C42H44Cl2N4O10 and a molecular weight of 835.74 g/mol. Its IUPAC name is ethyl 2-[2-[7-[2-chloro-3-[2-chloro-3-[4-[2-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]-3-hydroxypropanoate.

Molecular Properties

• Compound Name: ethyl 2-[2-[7-[2-chloro-3-[2-chloro-3-[4-[2-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]-3-hydroxypropanoate
• PubChem CID: 167292809
• Molecular Formula: C42H44Cl2N4O10
• Molecular Weight: 835.74 g/mol
• Exact Mass: 834.24
• IUPAC Name: ethyl 2-[2-[7-[2-chloro-3-[2-chloro-3-[4-[2-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]-3-hydroxypropanoate
• SMILES: CCOC(=O)C(CO)NCCN1C(=O)COc2cc(-c3cccc(-c4cccc(-c5ccc6c(c5)OCC(=O)N6CCNC(CO)C(=O)OCC)c4Cl)c3Cl)ccc21
• InChI: InChI=1S/C42H44Cl2N4O10/c1-3-55-41(53)31(21-49)45-15-17-47-33-13-11-25(19-35(33)57-23-37(47)51)27-7-5-9-29(39(27)43)30-10-6-8-28(40(30)44)26-12-14-34-36(20-26)58-24-38(52)48(34)18-16-46-32(22-50)42(54)56-4-2/h5-14,19-20,31-32,45-46,49-50H,3-4,15-18,21-24H2,1-2H3
• InChIKey: LZSSOBBVYXCKDL-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 176.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.74
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[7-[2-chloro-3-[2-chloro-3-[4-[2-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]-3-hydroxypropanoate?

The IUPAC name of ethyl 2-[2-[7-[2-chloro-3-[2-chloro-3-[4-[2-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]-3-hydroxypropanoate (CID 167292809) is ethyl 2-[2-[7-[2-chloro-3-[2-chloro-3-[4-[2-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]-3-hydroxypropanoate.

What is the SMILES notation for ethyl 2-[2-[7-[2-chloro-3-[2-chloro-3-[4-[2-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]-3-hydroxypropanoate?

The canonical SMILES for ethyl 2-[2-[7-[2-chloro-3-[2-chloro-3-[4-[2-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]-3-hydroxypropanoate is CCOC(=O)C(CO)NCCN1C(=O)COc2cc(-c3cccc(-c4cccc(-c5ccc6c(c5)OCC(=O)N6CCNC(CO)C(=O)OCC)c4Cl)c3Cl)ccc21.

What is the InChIKey of ethyl 2-[2-[7-[2-chloro-3-[2-chloro-3-[4-[2-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]-3-hydroxypropanoate?

The InChIKey is LZSSOBBVYXCKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44Cl2N4O10/c1-3-55-41(53)31(21-49)45-15-17-47-33-13-11-25(19-35(33)57-23-37(47)51)27-7-5-9-29(39(27)43)30-10-6-8-28(40(30)44)26-12-14-34-36(20-26)58-24-38(52)48(34)18-16-46-32(22-50)42(54)56-4-2/h5-14,19-20,31-32,45-46,49-50H,3-4,15-18,21-24H2,1-2H3.

What are the key properties of ethyl 2-[2-[7-[2-chloro-3-[2-chloro-3-[4-[2-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]-3-hydroxypropanoate?

ethyl 2-[2-[7-[2-chloro-3-[2-chloro-3-[4-[2-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]-3-hydroxypropanoate has a molecular weight of 835.74 g/mol, XLogP of 4.47, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[7-[2-chloro-3-[2-chloro-3-[4-[2-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]-3-hydroxypropanoate is sourced from PubChem (CID 167292809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).