methyl (4R)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

C26H26ClNO5 — CID 40803460

About methyl (4R)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

methyl (4R)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 40803460) has the molecular formula C26H26ClNO5 and a molecular weight of 467.95 g/mol. Its IUPAC name is methyl (4R)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
• PubChem CID: 40803460
• Molecular Formula: C26H26ClNO5
• Molecular Weight: 467.95 g/mol
• Exact Mass: 467.15
• IUPAC Name: methyl (4R)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
• SMILES: COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C26H26ClNO5/c1-26(2)12-18(29)22-20(13-26)33-24(28)23(25(30)31-3)21(22)17-6-4-5-7-19(17)32-14-15-8-10-16(27)11-9-15/h4-11,21H,12-14,28H2,1-3H3/t21-/m1/s1
• InChIKey: YKCSMYQSYOJDTJ-OAQYLSRUSA-N
• XLogP: 5.02
• TPSA: 87.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.95
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?

The IUPAC name of methyl (4R)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (CID 40803460) is methyl (4R)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.

What is the SMILES notation for methyl (4R)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?

The canonical SMILES for methyl (4R)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCc1ccc(Cl)cc1.

What is the InChIKey of methyl (4R)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?

The InChIKey is YKCSMYQSYOJDTJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H26ClNO5/c1-26(2)12-18(29)22-20(13-26)33-24(28)23(25(30)31-3)21(22)17-6-4-5-7-19(17)32-14-15-8-10-16(27)11-9-15/h4-11,21H,12-14,28H2,1-3H3/t21-/m1/s1.

What are the key properties of methyl (4R)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?

methyl (4R)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 467.95 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 40803460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).