7-O-tert-butyl 8-O-methyl 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate

C32H32Cl2N2O7 — CID 66922871

About 7-O-tert-butyl 8-O-methyl 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate

7-O-tert-butyl 8-O-methyl 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate (PubChem CID 66922871) has the molecular formula C32H32Cl2N2O7 and a molecular weight of 627.52 g/mol. Its IUPAC name is 7-O-tert-butyl 8-O-methyl 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate.

Molecular Properties

• Compound Name: 7-O-tert-butyl 8-O-methyl 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate
• PubChem CID: 66922871
• Molecular Formula: C32H32Cl2N2O7
• Molecular Weight: 627.52 g/mol
• Exact Mass: 626.16
• IUPAC Name: 7-O-tert-butyl 8-O-methyl 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate
• SMILES: COC(=O)C1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)OC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)N3C
• InChI: InChI=1S/C32H32Cl2N2O7/c1-32(2,3)43-31(39)36-16-21-15-27-25(13-20(21)14-26(36)30(38)40-5)35(4)29(37)28(42-27)19-7-9-22(10-8-19)41-17-18-6-11-23(33)24(34)12-18/h6-13,15,26,28H,14,16-17H2,1-5H3
• InChIKey: SUGZPSIGVCAQSR-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 94.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.52
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 8-O-methyl 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate?

The IUPAC name of 7-O-tert-butyl 8-O-methyl 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate (CID 66922871) is 7-O-tert-butyl 8-O-methyl 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate.

What is the SMILES notation for 7-O-tert-butyl 8-O-methyl 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate?

The canonical SMILES for 7-O-tert-butyl 8-O-methyl 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate is COC(=O)C1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)OC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)N3C.

What is the InChIKey of 7-O-tert-butyl 8-O-methyl 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate?

The InChIKey is SUGZPSIGVCAQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N2O7/c1-32(2,3)43-31(39)36-16-21-15-27-25(13-20(21)14-26(36)30(38)40-5)35(4)29(37)28(42-27)19-7-9-22(10-8-19)41-17-18-6-11-23(33)24(34)12-18/h6-13,15,26,28H,14,16-17H2,1-5H3.

What are the key properties of 7-O-tert-butyl 8-O-methyl 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate?

7-O-tert-butyl 8-O-methyl 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate has a molecular weight of 627.52 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-O-tert-butyl 8-O-methyl 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate is sourced from PubChem (CID 66922871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).