2-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl]naphthalen-1-yl]acetic acid

C27H33NO5 — CID 23352653

About 2-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl]naphthalen-1-yl]acetic acid

2-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl]naphthalen-1-yl]acetic acid (PubChem CID 23352653) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is 2-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl]naphthalen-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl]naphthalen-1-yl]acetic acid
• PubChem CID: 23352653
• Molecular Formula: C27H33NO5
• Molecular Weight: 451.56 g/mol
• Exact Mass: 451.24
• IUPAC Name: 2-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl]naphthalen-1-yl]acetic acid
• SMILES: O=C(O)Cc1c(CCCCCCNCC(O)c2ccc(O)c(CO)c2)ccc2ccccc12
• InChI: InChI=1S/C27H33NO5/c29-18-22-15-21(12-13-25(22)30)26(31)17-28-14-6-2-1-3-7-20-11-10-19-8-4-5-9-23(19)24(20)16-27(32)33/h4-5,8-13,15,26,28-31H,1-3,6-7,14,16-18H2,(H,32,33)
• InChIKey: IRGXAABEIWIMLQ-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 110.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.56
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	5
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-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl]naphthalen-1-yl]acetic acid?

The IUPAC name of 2-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl]naphthalen-1-yl]acetic acid (CID 23352653) is 2-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl]naphthalen-1-yl]acetic acid.

What is the SMILES notation for 2-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl]naphthalen-1-yl]acetic acid?

The canonical SMILES for 2-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl]naphthalen-1-yl]acetic acid is O=C(O)Cc1c(CCCCCCNCC(O)c2ccc(O)c(CO)c2)ccc2ccccc12.

What is the InChIKey of 2-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl]naphthalen-1-yl]acetic acid?

The InChIKey is IRGXAABEIWIMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5/c29-18-22-15-21(12-13-25(22)30)26(31)17-28-14-6-2-1-3-7-20-11-10-19-8-4-5-9-23(19)24(20)16-27(32)33/h4-5,8-13,15,26,28-31H,1-3,6-7,14,16-18H2,(H,32,33).

What are the key properties of 2-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl]naphthalen-1-yl]acetic acid?

2-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl]naphthalen-1-yl]acetic acid has a molecular weight of 451.56 g/mol, XLogP of 4.09, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl]naphthalen-1-yl]acetic acid is sourced from PubChem (CID 23352653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).