4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3-methylphenyl]-2-phenoxybenzoic acid

C31H31NO6 — CID 10346356

About 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3-methylphenyl]-2-phenoxybenzoic acid

4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3-methylphenyl]-2-phenoxybenzoic acid (PubChem CID 10346356) has the molecular formula C31H31NO6 and a molecular weight of 513.59 g/mol. Its IUPAC name is 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3-methylphenyl]-2-phenoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3-methylphenyl]-2-phenoxybenzoic acid
• PubChem CID: 10346356
• Molecular Formula: C31H31NO6
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.22
• IUPAC Name: 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3-methylphenyl]-2-phenoxybenzoic acid
• SMILES: Cc1cc(-c2ccc(C(=O)O)c(Oc3ccccc3)c2)ccc1OCCN[C@@H](C)[C@H](O)c1ccc(O)cc1
• InChI: InChI=1S/C31H31NO6/c1-20-18-23(24-10-14-27(31(35)36)29(19-24)38-26-6-4-3-5-7-26)11-15-28(20)37-17-16-32-21(2)30(34)22-8-12-25(33)13-9-22/h3-15,18-19,21,30,32-34H,16-17H2,1-2H3,(H,35,36)/t21-,30-/m0/s1
• InChIKey: YBYIDFYQJPJLBM-JRPXNJEYSA-N
• XLogP: 5.95
• TPSA: 108.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3-methylphenyl]-2-phenoxybenzoic acid?

The IUPAC name of 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3-methylphenyl]-2-phenoxybenzoic acid (CID 10346356) is 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3-methylphenyl]-2-phenoxybenzoic acid.

What is the SMILES notation for 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3-methylphenyl]-2-phenoxybenzoic acid?

The canonical SMILES for 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3-methylphenyl]-2-phenoxybenzoic acid is Cc1cc(-c2ccc(C(=O)O)c(Oc3ccccc3)c2)ccc1OCCN[C@@H](C)[C@H](O)c1ccc(O)cc1.

What is the InChIKey of 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3-methylphenyl]-2-phenoxybenzoic acid?

The InChIKey is YBYIDFYQJPJLBM-JRPXNJEYSA-N. The full InChI is InChI=1S/C31H31NO6/c1-20-18-23(24-10-14-27(31(35)36)29(19-24)38-26-6-4-3-5-7-26)11-15-28(20)37-17-16-32-21(2)30(34)22-8-12-25(33)13-9-22/h3-15,18-19,21,30,32-34H,16-17H2,1-2H3,(H,35,36)/t21-,30-/m0/s1.

What are the key properties of 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3-methylphenyl]-2-phenoxybenzoic acid?

4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3-methylphenyl]-2-phenoxybenzoic acid has a molecular weight of 513.59 g/mol, XLogP of 5.95, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3-methylphenyl]-2-phenoxybenzoic acid is sourced from PubChem (CID 10346356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).