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

C24H35FNO6P — CID 153457167

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

(2R)-2-[[fluoro(propan-2-yloxy)phosphoryl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 153457167) has the molecular formula C24H35FNO6P and a molecular weight of 483.52 g/mol. Its IUPAC name is (2R)-2-[[fluoro(propan-2-yloxy)phosphoryl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: (2R)-2-[[fluoro(propan-2-yloxy)phosphoryl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
• PubChem CID: 153457167
• Molecular Formula: C24H35FNO6P
• Molecular Weight: 483.52 g/mol
• Exact Mass: 483.22
• IUPAC Name: (2R)-2-[[fluoro(propan-2-yloxy)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)c1
• InChI: InChI=1S/C24H35FNO6P/c1-19(2)32-33(25,27)31-18-30-23(16-26(3)4)17-29-24-12-7-6-10-21(24)14-13-20-9-8-11-22(15-20)28-5/h6-12,15,19,23H,13-14,16-18H2,1-5H3/t23-,33+/m1/s1
• InChIKey: RWSRFUZPDVINMS-NHRFMIRVSA-N
• XLogP: 5.28
• TPSA: 66.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.52
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 (2R)-2-[[fluoro(propan-2-yloxy)phosphoryl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine?

The IUPAC name of (2R)-2-[[fluoro(propan-2-yloxy)phosphoryl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine (CID 153457167) is (2R)-2-[[fluoro(propan-2-yloxy)phosphoryl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine.

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

The canonical SMILES for (2R)-2-[[fluoro(propan-2-yloxy)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)c1.

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

The InChIKey is RWSRFUZPDVINMS-NHRFMIRVSA-N. The full InChI is InChI=1S/C24H35FNO6P/c1-19(2)32-33(25,27)31-18-30-23(16-26(3)4)17-29-24-12-7-6-10-21(24)14-13-20-9-8-11-22(15-20)28-5/h6-12,15,19,23H,13-14,16-18H2,1-5H3/t23-,33+/m1/s1.

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

(2R)-2-[[fluoro(propan-2-yloxy)phosphoryl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 483.52 g/mol, XLogP of 5.28, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[fluoro(propan-2-yloxy)phosphoryl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 153457167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).