4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propoxybenzoic acid

C26H28ClNO5 — CID 24895557

IUPAC4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propoxybenzoic acid
SMILESCCCOc1cc(-c2ccc(OCCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIInChI=1S/C26H28ClNO5/c1-2-13-33-25-16-19(8-11-23(25)26(30)31)18-6-9-22(10-7-18)32-14-12-28-17-24(29)20-4-3-5-21(27)15-20/h3-11,15-16,24,28-29H,2,12-14,17H2,1H3,(H,30,31)/t24-/m0/s1
InChIKeyUXYBZLIDWLGDFS-DEOSSOPVSA-N
MW469.97 g/mol
LogP5.20
Rot. Bonds12

About 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propoxybenzoic acid

4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propoxybenzoic acid (PubChem CID 24895557) has the molecular formula C26H28ClNO5 and a molecular weight of 469.97 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propoxybenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propoxybenzoic acid
PubChem CID24895557
Molecular FormulaC26H28ClNO5
Molecular Weight469.97 g/mol
Exact Mass469.17
IUPAC Name4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propoxybenzoic acid
SMILESCCCOc1cc(-c2ccc(OCCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIInChI=1S/C26H28ClNO5/c1-2-13-33-25-16-19(8-11-23(25)26(30)31)18-6-9-22(10-7-18)32-14-12-28-17-24(29)20-4-3-5-21(27)15-20/h3-11,15-16,24,28-29H,2,12-14,17H2,1H3,(H,30,31)/t24-/m0/s1
InChIKeyUXYBZLIDWLGDFS-DEOSSOPVSA-N
XLogP5.20
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.97
LogP ≤ 55.20
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

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
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropoxy)benzoic acid
CID 24893966
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-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propoxybenzoic acid?
The IUPAC name of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propoxybenzoic acid (CID 24895557) is 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propoxybenzoic acid.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propoxybenzoic acid?
The canonical SMILES for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propoxybenzoic acid is CCCOc1cc(-c2ccc(OCCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propoxybenzoic acid?
The InChIKey is UXYBZLIDWLGDFS-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28ClNO5/c1-2-13-33-25-16-19(8-11-23(25)26(30)31)18-6-9-22(10-7-18)32-14-12-28-17-24(29)20-4-3-5-21(27)15-20/h3-11,15-16,24,28-29H,2,12-14,17H2,1H3,(H,30,31)/t24-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propoxybenzoic acid?
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propoxybenzoic acid has a molecular weight of 469.97 g/mol, XLogP of 5.20, 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-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propoxybenzoic acid is sourced from PubChem (CID 24895557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).