2-[3-[3-[(2-acetyloxy-2-phenylethyl)-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid;hydrochloride

C29H30Cl2F3NO5 — CID 69252350

About 2-[3-[3-[(2-acetyloxy-2-phenylethyl)-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid;hydrochloride

2-[3-[3-[(2-acetyloxy-2-phenylethyl)-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid;hydrochloride (PubChem CID 69252350) has the molecular formula C29H30Cl2F3NO5 and a molecular weight of 600.46 g/mol. Its IUPAC name is 2-[3-[3-[(2-acetyloxy-2-phenylethyl)-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-[3-[(2-acetyloxy-2-phenylethyl)-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid;hydrochloride
• PubChem CID: 69252350
• Molecular Formula: C29H30Cl2F3NO5
• Molecular Weight: 600.46 g/mol
• Exact Mass: 599.15
• IUPAC Name: 2-[3-[3-[(2-acetyloxy-2-phenylethyl)-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid;hydrochloride
• SMILES: CC(=O)OC(CN(CCCOc1cccc(CC(=O)O)c1)Cc1cccc(C(F)(F)F)c1Cl)c1ccccc1.Cl
• InChI: InChI=1S/C29H29ClF3NO5.ClH/c1-20(35)39-26(22-9-3-2-4-10-22)19-34(18-23-11-6-13-25(28(23)30)29(31,32)33)14-7-15-38-24-12-5-8-21(16-24)17-27(36)37;/h2-6,8-13,16,26H,7,14-15,17-19H2,1H3,(H,36,37);1H
• InChIKey: BEDGJUGLQNSJQO-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.46
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(2-acetyloxy-2-phenylethyl)-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid;hydrochloride?

The IUPAC name of 2-[3-[3-[(2-acetyloxy-2-phenylethyl)-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid;hydrochloride (CID 69252350) is 2-[3-[3-[(2-acetyloxy-2-phenylethyl)-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid;hydrochloride.

What is the SMILES notation for 2-[3-[3-[(2-acetyloxy-2-phenylethyl)-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid;hydrochloride?

The canonical SMILES for 2-[3-[3-[(2-acetyloxy-2-phenylethyl)-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid;hydrochloride is CC(=O)OC(CN(CCCOc1cccc(CC(=O)O)c1)Cc1cccc(C(F)(F)F)c1Cl)c1ccccc1.Cl.

What is the InChIKey of 2-[3-[3-[(2-acetyloxy-2-phenylethyl)-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid;hydrochloride?

The InChIKey is BEDGJUGLQNSJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3NO5.ClH/c1-20(35)39-26(22-9-3-2-4-10-22)19-34(18-23-11-6-13-25(28(23)30)29(31,32)33)14-7-15-38-24-12-5-8-21(16-24)17-27(36)37;/h2-6,8-13,16,26H,7,14-15,17-19H2,1H3,(H,36,37);1H.

What are the key properties of 2-[3-[3-[(2-acetyloxy-2-phenylethyl)-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid;hydrochloride?

2-[3-[3-[(2-acetyloxy-2-phenylethyl)-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid;hydrochloride has a molecular weight of 600.46 g/mol, XLogP of 6.98, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[(2-acetyloxy-2-phenylethyl)-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid;hydrochloride is sourced from PubChem (CID 69252350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).