(2S)-2-[[3-chlorobutan-2-yloxy(fluoro)phosphoryl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine

C25H36ClFNO6P — CID 150593043

About (2S)-2-[[3-chlorobutan-2-yloxy(fluoro)phosphoryl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine

(2S)-2-[[3-chlorobutan-2-yloxy(fluoro)phosphoryl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 150593043) has the molecular formula C25H36ClFNO6P and a molecular weight of 531.99 g/mol. Its IUPAC name is (2S)-2-[[3-chlorobutan-2-yloxy(fluoro)phosphoryl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: (2S)-2-[[3-chlorobutan-2-yloxy(fluoro)phosphoryl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
• PubChem CID: 150593043
• Molecular Formula: C25H36ClFNO6P
• Molecular Weight: 531.99 g/mol
• Exact Mass: 531.20
• IUPAC Name: (2S)-2-[[3-chlorobutan-2-yloxy(fluoro)phosphoryl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
• SMILES: COc1cccc(CCc2ccccc2OC[C@H](CN(C)C)OCO[P@](=O)(F)OC(C)C(C)Cl)c1
• InChI: InChI=1S/C25H36ClFNO6P/c1-19(26)20(2)34-35(27,29)33-18-32-24(16-28(3)4)17-31-25-12-7-6-10-22(25)14-13-21-9-8-11-23(15-21)30-5/h6-12,15,19-20,24H,13-14,16-18H2,1-5H3/t19?,20?,24-,35+/m0/s1
• InChIKey: IQGQUWNFNJNQKB-UVHNQUQESA-N
• XLogP: 5.89
• TPSA: 66.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.99
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-chlorobutan-2-yloxy(fluoro)phosphoryl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine?

The IUPAC name of (2S)-2-[[3-chlorobutan-2-yloxy(fluoro)phosphoryl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine (CID 150593043) is (2S)-2-[[3-chlorobutan-2-yloxy(fluoro)phosphoryl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine.

What is the SMILES notation for (2S)-2-[[3-chlorobutan-2-yloxy(fluoro)phosphoryl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine?

The canonical SMILES for (2S)-2-[[3-chlorobutan-2-yloxy(fluoro)phosphoryl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine is COc1cccc(CCc2ccccc2OC[C@H](CN(C)C)OCO[P@](=O)(F)OC(C)C(C)Cl)c1.

What is the InChIKey of (2S)-2-[[3-chlorobutan-2-yloxy(fluoro)phosphoryl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine?

The InChIKey is IQGQUWNFNJNQKB-UVHNQUQESA-N. The full InChI is InChI=1S/C25H36ClFNO6P/c1-19(26)20(2)34-35(27,29)33-18-32-24(16-28(3)4)17-31-25-12-7-6-10-22(25)14-13-21-9-8-11-23(15-21)30-5/h6-12,15,19-20,24H,13-14,16-18H2,1-5H3/t19?,20?,24-,35+/m0/s1.

What are the key properties of (2S)-2-[[3-chlorobutan-2-yloxy(fluoro)phosphoryl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine?

(2S)-2-[[3-chlorobutan-2-yloxy(fluoro)phosphoryl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 531.99 g/mol, XLogP of 5.89, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-chlorobutan-2-yloxy(fluoro)phosphoryl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 150593043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).