[(3S)-3-(bromomethyl)morpholin-4-yl]-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone

C28H29BrClNO6 — CID 154612315

About [(3S)-3-(bromomethyl)morpholin-4-yl]-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone

[(3S)-3-(bromomethyl)morpholin-4-yl]-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone (PubChem CID 154612315) has the molecular formula C28H29BrClNO6 and a molecular weight of 590.90 g/mol. Its IUPAC name is [(3S)-3-(bromomethyl)morpholin-4-yl]-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-(bromomethyl)morpholin-4-yl]-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone
• PubChem CID: 154612315
• Molecular Formula: C28H29BrClNO6
• Molecular Weight: 590.90 g/mol
• Exact Mass: 589.09
• IUPAC Name: [(3S)-3-(bromomethyl)morpholin-4-yl]-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone
• SMILES: COc1ccc(COc2ccc(C(=O)N3CCOC[C@H]3CBr)c(Cl)c2OCc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C28H29BrClNO6/c1-33-22-7-3-19(4-8-22)16-36-25-12-11-24(28(32)31-13-14-35-18-21(31)15-29)26(30)27(25)37-17-20-5-9-23(34-2)10-6-20/h3-12,21H,13-18H2,1-2H3/t21-/m1/s1
• InChIKey: SVZFICOQBDNXQW-OAQYLSRUSA-N
• XLogP: 5.75
• TPSA: 66.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.90
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(bromomethyl)morpholin-4-yl]-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone?

The IUPAC name of [(3S)-3-(bromomethyl)morpholin-4-yl]-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone (CID 154612315) is [(3S)-3-(bromomethyl)morpholin-4-yl]-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone.

What is the SMILES notation for [(3S)-3-(bromomethyl)morpholin-4-yl]-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone?

The canonical SMILES for [(3S)-3-(bromomethyl)morpholin-4-yl]-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone is COc1ccc(COc2ccc(C(=O)N3CCOC[C@H]3CBr)c(Cl)c2OCc2ccc(OC)cc2)cc1.

What is the InChIKey of [(3S)-3-(bromomethyl)morpholin-4-yl]-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone?

The InChIKey is SVZFICOQBDNXQW-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H29BrClNO6/c1-33-22-7-3-19(4-8-22)16-36-25-12-11-24(28(32)31-13-14-35-18-21(31)15-29)26(30)27(25)37-17-20-5-9-23(34-2)10-6-20/h3-12,21H,13-18H2,1-2H3/t21-/m1/s1.

What are the key properties of [(3S)-3-(bromomethyl)morpholin-4-yl]-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone?

[(3S)-3-(bromomethyl)morpholin-4-yl]-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone has a molecular weight of 590.90 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(bromomethyl)morpholin-4-yl]-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone is sourced from PubChem (CID 154612315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).