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

C31H31ClN2O4 — CID 70024008

IUPAC2-[3-cyano-4-[(2R)-2-hydroxy-3-[methyl(1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]benzoic acid;hydrochloride
SMILESCC(Cc1ccc2ccccc2c1)N(C)C[C@@H](O)COc1ccc(-c2ccccc2C(=O)O)cc1C#N.Cl
InChIInChI=1S/C31H30N2O4.ClH/c1-21(15-22-11-12-23-7-3-4-8-24(23)16-22)33(2)19-27(34)20-37-30-14-13-25(17-26(30)18-32)28-9-5-6-10-29(28)31(35)36;/h3-14,16-17,21,27,34H,15,19-20H2,1-2H3,(H,35,36);1H/t21?,27-;/m1./s1
InChIKeyIICAZLVWSUXDDF-GXLIYENYSA-N
MW531.05 g/mol
LogP5.80
Rot. Bonds10

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

2-[3-cyano-4-[(2R)-2-hydroxy-3-[methyl(1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]benzoic acid;hydrochloride (PubChem CID 70024008) has the molecular formula C31H31ClN2O4 and a molecular weight of 531.05 g/mol. Its IUPAC name is 2-[3-cyano-4-[(2R)-2-hydroxy-3-[methyl(1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-cyano-4-[(2R)-2-hydroxy-3-[methyl(1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]benzoic acid;hydrochloride
PubChem CID70024008
Molecular FormulaC31H31ClN2O4
Molecular Weight531.05 g/mol
Exact Mass530.20
IUPAC Name2-[3-cyano-4-[(2R)-2-hydroxy-3-[methyl(1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]benzoic acid;hydrochloride
SMILESCC(Cc1ccc2ccccc2c1)N(C)C[C@@H](O)COc1ccc(-c2ccccc2C(=O)O)cc1C#N.Cl
InChIInChI=1S/C31H30N2O4.ClH/c1-21(15-22-11-12-23-7-3-4-8-24(23)16-22)33(2)19-27(34)20-37-30-14-13-25(17-26(30)18-32)28-9-5-6-10-29(28)31(35)36;/h3-14,16-17,21,27,34H,15,19-20H2,1-2H3,(H,35,36);1H/t21?,27-;/m1./s1
InChIKeyIICAZLVWSUXDDF-GXLIYENYSA-N
XLogP5.80
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.05
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(2R)-2-hydroxy-3-[methyl(1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]benzoic acid;hydrochloride?
The IUPAC name of 2-[3-cyano-4-[(2R)-2-hydroxy-3-[methyl(1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]benzoic acid;hydrochloride (CID 70024008) is 2-[3-cyano-4-[(2R)-2-hydroxy-3-[methyl(1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]benzoic acid;hydrochloride.
What is the SMILES notation for 2-[3-cyano-4-[(2R)-2-hydroxy-3-[methyl(1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]benzoic acid;hydrochloride?
The canonical SMILES for 2-[3-cyano-4-[(2R)-2-hydroxy-3-[methyl(1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]benzoic acid;hydrochloride is CC(Cc1ccc2ccccc2c1)N(C)C[C@@H](O)COc1ccc(-c2ccccc2C(=O)O)cc1C#N.Cl.
What is the InChIKey of 2-[3-cyano-4-[(2R)-2-hydroxy-3-[methyl(1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]benzoic acid;hydrochloride?
The InChIKey is IICAZLVWSUXDDF-GXLIYENYSA-N. The full InChI is InChI=1S/C31H30N2O4.ClH/c1-21(15-22-11-12-23-7-3-4-8-24(23)16-22)33(2)19-27(34)20-37-30-14-13-25(17-26(30)18-32)28-9-5-6-10-29(28)31(35)36;/h3-14,16-17,21,27,34H,15,19-20H2,1-2H3,(H,35,36);1H/t21?,27-;/m1./s1.
What are the key properties of 2-[3-cyano-4-[(2R)-2-hydroxy-3-[methyl(1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]benzoic acid;hydrochloride?
2-[3-cyano-4-[(2R)-2-hydroxy-3-[methyl(1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]benzoic acid;hydrochloride has a molecular weight of 531.05 g/mol, XLogP of 5.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[(2R)-2-hydroxy-3-[methyl(1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]benzoic acid;hydrochloride is sourced from PubChem (CID 70024008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).