4-[4-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid

C32H35NO4 — CID 53326826

IUPAC4-[4-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid
SMILESCC(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C32H35NO4/c1-22(24-10-12-26(13-11-24)27-14-16-28(17-15-27)31(35)36)37-21-30(34)20-33-32(2,3)19-23-8-9-25-6-4-5-7-29(25)18-23/h4-18,22,30,33-34H,19-21H2,1-3H3,(H,35,36)/t22?,30-/m1/s1
InChIKeyIGDUCGTZOKFSPY-GEFZVGADSA-N
MW497.64 g/mol
LogP6.25
Rot. Bonds11

About 4-[4-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid

4-[4-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid (PubChem CID 53326826) has the molecular formula C32H35NO4 and a molecular weight of 497.64 g/mol. Its IUPAC name is 4-[4-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid
PubChem CID53326826
Molecular FormulaC32H35NO4
Molecular Weight497.64 g/mol
Exact Mass497.26
IUPAC Name4-[4-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid
SMILESCC(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C32H35NO4/c1-22(24-10-12-26(13-11-24)27-14-16-28(17-15-27)31(35)36)37-21-30(34)20-33-32(2,3)19-23-8-9-25-6-4-5-7-29(25)18-23/h4-18,22,30,33-34H,19-21H2,1-3H3,(H,35,36)/t22?,30-/m1/s1
InChIKeyIGDUCGTZOKFSPY-GEFZVGADSA-N
XLogP6.25
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid (CID 53326826) is 4-[4-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid is CC(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid?
The InChIKey is IGDUCGTZOKFSPY-GEFZVGADSA-N. The full InChI is InChI=1S/C32H35NO4/c1-22(24-10-12-26(13-11-24)27-14-16-28(17-15-27)31(35)36)37-21-30(34)20-33-32(2,3)19-23-8-9-25-6-4-5-7-29(25)18-23/h4-18,22,30,33-34H,19-21H2,1-3H3,(H,35,36)/t22?,30-/m1/s1.
What are the key properties of 4-[4-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid?
4-[4-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid has a molecular weight of 497.64 g/mol, XLogP of 6.25, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 53326826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).