2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]phenyl]acetic acid

C24H24ClNO3 — CID 24822970

IUPAC2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C24H24ClNO3/c25-22-3-1-2-21(15-22)23(27)16-26-13-12-17-4-8-19(9-5-17)20-10-6-18(7-11-20)14-24(28)29/h1-11,15,23,26-27H,12-14,16H2,(H,28,29)/t23-/m0/s1
InChIKeyZDQYZZAKPIWNLU-QHCPKHFHSA-N
MW409.91 g/mol
LogP4.50
Rot. Bonds9

About 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]phenyl]acetic acid

2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]phenyl]acetic acid (PubChem CID 24822970) has the molecular formula C24H24ClNO3 and a molecular weight of 409.91 g/mol. Its IUPAC name is 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]phenyl]acetic acid
PubChem CID24822970
Molecular FormulaC24H24ClNO3
Molecular Weight409.91 g/mol
Exact Mass409.14
IUPAC Name2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C24H24ClNO3/c25-22-3-1-2-21(15-22)23(27)16-26-13-12-17-4-8-19(9-5-17)20-10-6-18(7-11-20)14-24(28)29/h1-11,15,23,26-27H,12-14,16H2,(H,28,29)/t23-/m0/s1
InChIKeyZDQYZZAKPIWNLU-QHCPKHFHSA-N
XLogP4.50
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid
CID 24822819
4-((S)-7-((R)-2-(4-chlorophenyl)-2-hydroxyethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid
CID 24949720
4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid
CID 24895265
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid
CID 24895789
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-methylbenzoic acid
CID 10092953
N-{2-(4-{(E)-2-Carbomethoxyethenyl}phenyl)-1-methylethyl}-2-hydroxy-2-(3-chlorophenyl)ethanamine
CID 20556100
N-[3-(4-Methylphenyl)-1-methylpropyl]-2-hydroxy-2-(3-chlorophenyl)ethanamine
CID 23322179
4''-{2-[(R)-2-(3-Chloro-phenyl)-2-hydroxy-ethylamino]-ethyl}-biphenyl-4-carboxylic acid
CID 24822310
3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid
CID 24822313
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-methylbenzoic acid
CID 24822472
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-fluorobenzoic acid
CID 24822643
3-chloro-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid
CID 24822645

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]phenyl]acetic acid (CID 24822970) is 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]phenyl]acetic acid is O=C(O)Cc1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]phenyl]acetic acid?
The InChIKey is ZDQYZZAKPIWNLU-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H24ClNO3/c25-22-3-1-2-21(15-22)23(27)16-26-13-12-17-4-8-19(9-5-17)20-10-6-18(7-11-20)14-24(28)29/h1-11,15,23,26-27H,12-14,16H2,(H,28,29)/t23-/m0/s1.
What are the key properties of 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]phenyl]acetic acid?
2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]phenyl]acetic acid has a molecular weight of 409.91 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 24822970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).