2-hydroxy-2-[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-2-phenylacetic acid

C31H34N2O7 — CID 175043855

About 2-hydroxy-2-[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-2-phenylacetic acid

2-hydroxy-2-[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-2-phenylacetic acid (PubChem CID 175043855) has the molecular formula C31H34N2O7 and a molecular weight of 546.62 g/mol. Its IUPAC name is 2-hydroxy-2-[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-hydroxy-2-[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-2-phenylacetic acid
• PubChem CID: 175043855
• Molecular Formula: C31H34N2O7
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.24
• IUPAC Name: 2-hydroxy-2-[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-2-phenylacetic acid
• SMILES: O=C(O)C(O)(c1ccccc1)c1cccc(OCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1
• InChI: InChI=1S/C31H34N2O7/c34-26-15-13-24(25-14-16-28(36)33-29(25)26)27(35)20-32-17-6-1-2-7-18-40-23-12-8-11-22(19-23)31(39,30(37)38)21-9-4-3-5-10-21/h3-5,8-16,19,27,32,34-35,39H,1-2,6-7,17-18,20H2,(H,33,36)(H,37,38)
• InChIKey: PWDLURNMKYVSDU-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 152.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-2-phenylacetic acid?

The IUPAC name of 2-hydroxy-2-[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-2-phenylacetic acid (CID 175043855) is 2-hydroxy-2-[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-2-phenylacetic acid.

What is the SMILES notation for 2-hydroxy-2-[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-2-phenylacetic acid?

The canonical SMILES for 2-hydroxy-2-[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-2-phenylacetic acid is O=C(O)C(O)(c1ccccc1)c1cccc(OCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1.

What is the InChIKey of 2-hydroxy-2-[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-2-phenylacetic acid?

The InChIKey is PWDLURNMKYVSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O7/c34-26-15-13-24(25-14-16-28(36)33-29(25)26)27(35)20-32-17-6-1-2-7-18-40-23-12-8-11-22(19-23)31(39,30(37)38)21-9-4-3-5-10-21/h3-5,8-16,19,27,32,34-35,39H,1-2,6-7,17-18,20H2,(H,33,36)(H,37,38).

What are the key properties of 2-hydroxy-2-[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-2-phenylacetic acid?

2-hydroxy-2-[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-2-phenylacetic acid has a molecular weight of 546.62 g/mol, XLogP of 3.82, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2-[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-2-phenylacetic acid is sourced from PubChem (CID 175043855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).