(2R)-2-[[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine

C27H33N2O8PS — CID 154625787

About (2R)-2-[[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine

(2R)-2-[[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 154625787) has the molecular formula C27H33N2O8PS and a molecular weight of 576.61 g/mol. Its IUPAC name is (2R)-2-[[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: (2R)-2-[[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
• PubChem CID: 154625787
• Molecular Formula: C27H33N2O8PS
• Molecular Weight: 576.61 g/mol
• Exact Mass: 576.17
• IUPAC Name: (2R)-2-[[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
• SMILES: COc1cccc(CCc2ccccc2OC[C@@H](CN(C)C)OCOP(O)(=S)Oc2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C27H33N2O8PS/c1-28(2)18-26(35-20-36-38(32,39)37-24-15-13-23(14-16-24)29(30)31)19-34-27-10-5-4-8-22(27)12-11-21-7-6-9-25(17-21)33-3/h4-10,13-17,26H,11-12,18-20H2,1-3H3,(H,32,39)/t26-,38?/m1/s1
• InChIKey: QEDFUIAPWDKGIV-MJZSQRDVSA-N
• XLogP: 4.98
• TPSA: 112.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.61
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine?

The IUPAC name of (2R)-2-[[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine (CID 154625787) is (2R)-2-[[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine.

What is the SMILES notation for (2R)-2-[[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine?

The canonical SMILES for (2R)-2-[[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine is COc1cccc(CCc2ccccc2OC[C@@H](CN(C)C)OCOP(O)(=S)Oc2ccc([N+](=O)[O-])cc2)c1.

What is the InChIKey of (2R)-2-[[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine?

The InChIKey is QEDFUIAPWDKGIV-MJZSQRDVSA-N. The full InChI is InChI=1S/C27H33N2O8PS/c1-28(2)18-26(35-20-36-38(32,39)37-24-15-13-23(14-16-24)29(30)31)19-34-27-10-5-4-8-22(27)12-11-21-7-6-9-25(17-21)33-3/h4-10,13-17,26H,11-12,18-20H2,1-3H3,(H,32,39)/t26-,38?/m1/s1.

What are the key properties of (2R)-2-[[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine?

(2R)-2-[[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 576.61 g/mol, XLogP of 4.98, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxymethoxy]-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 154625787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).