4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropoxy)benzoic acid

C27H31NO5 — CID 24893966

IUPAC4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropoxy)benzoic acid
SMILESCC(C)COc1cc(-c2ccc(OCCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C27H31NO5/c1-19(2)18-33-26-16-22(10-13-24(26)27(30)31)20-8-11-23(12-9-20)32-15-14-28-17-25(29)21-6-4-3-5-7-21/h3-13,16,19,25,28-29H,14-15,17-18H2,1-2H3,(H,30,31)/t25-/m0/s1
InChIKeyPTIVEYJZOLHNDF-VWLOTQADSA-N
MW449.55 g/mol
LogP4.79
Rot. Bonds12

About 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropoxy)benzoic acid

4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropoxy)benzoic acid (PubChem CID 24893966) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropoxy)benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropoxy)benzoic acid
PubChem CID24893966
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropoxy)benzoic acid
SMILESCC(C)COc1cc(-c2ccc(OCCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C27H31NO5/c1-19(2)18-33-26-16-22(10-13-24(26)27(30)31)20-8-11-23(12-9-20)32-15-14-28-17-25(29)21-6-4-3-5-7-21/h3-13,16,19,25,28-29H,14-15,17-18H2,1-2H3,(H,30,31)/t25-/m0/s1
InChIKeyPTIVEYJZOLHNDF-VWLOTQADSA-N
XLogP4.79
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Bephenium Hydroxynaphthoate
CID 54678490
4-(2-{[(1S,2R)-2-Hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]-amino}ethyl)-3-isopropoxy-4-biphenylcarboxylic acid
CID 10003858
4-(2-{[(1S,2R)-2-Hydroxy-1-methyl-2-phenylethyl]amino}ethyl)-3-propoxy-4-biphenylcarboxylic acid
CID 11224275
4-(2-{[(1S,2R)-2-Hydroxy-1-methyl-2-phenylethyl]amino}ethyl)-3-isopropoxy-4-biphenylcarboxylic acid
CID 11476004
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-methoxybenzoic acid
CID 24822648
(R)-4''-(2-(2-(3-chlorophenyl)-2-hydroxyethylamino)ethyl)-3-isopropoxybiphenyl-4-carboxylic acid
CID 24823127
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropoxy)benzoic acid
CID 24823292
(R)-3-(cyclohexyloxy)-4''-(2-(2-hydroxy-2-phenylethylamino)ethyl)biphenyl-4-carboxylic acid
CID 24823294
(R)-4''-(2-(2-hydroxy-2-phenylethylamino)ethyl)-3-phenoxybiphenyl-4-carboxylic acid
CID 24823296
2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid
CID 24894202
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid
CID 24894315
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid
CID 24894317

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropoxy)benzoic acid?
The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropoxy)benzoic acid (CID 24893966) is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropoxy)benzoic acid.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropoxy)benzoic acid?
The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropoxy)benzoic acid is CC(C)COc1cc(-c2ccc(OCCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropoxy)benzoic acid?
The InChIKey is PTIVEYJZOLHNDF-VWLOTQADSA-N. The full InChI is InChI=1S/C27H31NO5/c1-19(2)18-33-26-16-22(10-13-24(26)27(30)31)20-8-11-23(12-9-20)32-15-14-28-17-25(29)21-6-4-3-5-7-21/h3-13,16,19,25,28-29H,14-15,17-18H2,1-2H3,(H,30,31)/t25-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropoxy)benzoic acid?
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropoxy)benzoic acid has a molecular weight of 449.55 g/mol, XLogP of 4.79, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropoxy)benzoic acid is sourced from PubChem (CID 24893966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).