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

C27H30ClNO4 — CID 24894317

IUPAC4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid
SMILESCC(C)Cc1cc(-c2ccc(OCCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIInChI=1S/C27H30ClNO4/c1-18(2)14-22-15-20(8-11-25(22)27(31)32)19-6-9-24(10-7-19)33-13-12-29-17-26(30)21-4-3-5-23(28)16-21/h3-11,15-16,18,26,29-30H,12-14,17H2,1-2H3,(H,31,32)/t26-/m0/s1
InChIKeyYUPOCJDDQSOMHF-SANMLTNESA-N
MW467.99 g/mol
LogP5.61
Rot. Bonds11

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

4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid (PubChem CID 24894317) has the molecular formula C27H30ClNO4 and a molecular weight of 467.99 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid
PubChem CID24894317
Molecular FormulaC27H30ClNO4
Molecular Weight467.99 g/mol
Exact Mass467.19
IUPAC Name4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid
SMILESCC(C)Cc1cc(-c2ccc(OCCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIInChI=1S/C27H30ClNO4/c1-18(2)14-22-15-20(8-11-25(22)27(31)32)19-6-9-24(10-7-19)33-13-12-29-17-26(30)21-4-3-5-23(28)16-21/h3-11,15-16,18,26,29-30H,12-14,17H2,1-2H3,(H,31,32)/t26-/m0/s1
InChIKeyYUPOCJDDQSOMHF-SANMLTNESA-N
XLogP5.61
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.99
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(4-Chlorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 23016744
3-[2-({[1-(3-Chloro-4-fluorophenyl)-3-methylbutyl]-amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017331
3-[4-[(3-Chlorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 23017484
3-[2-({[1-(4-Chlorophenyl)-3-methylbutyl]amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017561
3-[2-({[1-(3-Chlorophenyl)-3-methylbutyl]amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017771
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-methoxybenzoic acid
CID 24822648
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid
CID 24822819
(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]ethoxy]phenyl]-2-(2-methylpropoxy)benzoic acid
CID 24893966
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid
CID 24894315
4-((2R)-2-{[(2R)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino}propyl)-3-isopropoxy-4-biphenylcarboxylic acid
CID 24895357
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propoxybenzoic acid
CID 24895557

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid?
The IUPAC name of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid (CID 24894317) is 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid?
The canonical SMILES for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid is CC(C)Cc1cc(-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-(2-methylpropyl)benzoic acid?
The InChIKey is YUPOCJDDQSOMHF-SANMLTNESA-N. The full InChI is InChI=1S/C27H30ClNO4/c1-18(2)14-22-15-20(8-11-25(22)27(31)32)19-6-9-24(10-7-19)33-13-12-29-17-26(30)21-4-3-5-23(28)16-21/h3-11,15-16,18,26,29-30H,12-14,17H2,1-2H3,(H,31,32)/t26-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid?
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid has a molecular weight of 467.99 g/mol, XLogP of 5.61, 11 rotatable bonds, 3 hydrogen bond donors, and 4 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-(2-methylpropyl)benzoic acid is sourced from PubChem (CID 24894317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).