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

C24H24ClNO3 — CID 24895265

IUPAC4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid
SMILESC[C@H](Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C24H24ClNO3/c1-16(26-15-23(27)21-3-2-4-22(25)14-21)13-17-5-7-18(8-6-17)19-9-11-20(12-10-19)24(28)29/h2-12,14,16,23,26-27H,13,15H2,1H3,(H,28,29)/t16-,23+/m1/s1
InChIKeyUDSXXZFTNZSJDL-MWTRTKDXSA-N
MW409.91 g/mol
LogP4.96
Rot. Bonds8

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

4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid (PubChem CID 24895265) has the molecular formula C24H24ClNO3 and a molecular weight of 409.91 g/mol. Its IUPAC name is 4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid
PubChem CID24895265
Molecular FormulaC24H24ClNO3
Molecular Weight409.91 g/mol
Exact Mass409.14
IUPAC Name4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid
SMILESC[C@H](Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C24H24ClNO3/c1-16(26-15-23(27)21-3-2-4-22(25)14-21)13-17-5-7-18(8-6-17)19-9-11-20(12-10-19)24(28)29/h2-12,14,16,23,26-27H,13,15H2,1H3,(H,28,29)/t16-,23+/m1/s1
InChIKeyUDSXXZFTNZSJDL-MWTRTKDXSA-N
XLogP4.96
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid (CID 24895265) is 4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid is C[C@H](Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)NC[C@H](O)c1cccc(Cl)c1.
What is the InChIKey of 4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid?
The InChIKey is UDSXXZFTNZSJDL-MWTRTKDXSA-N. The full InChI is InChI=1S/C24H24ClNO3/c1-16(26-15-23(27)21-3-2-4-22(25)14-21)13-17-5-7-18(8-6-17)19-9-11-20(12-10-19)24(28)29/h2-12,14,16,23,26-27H,13,15H2,1H3,(H,28,29)/t16-,23+/m1/s1.
What are the key properties of 4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid?
4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid has a molecular weight of 409.91 g/mol, XLogP of 4.96, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid is sourced from PubChem (CID 24895265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).