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

C23H21ClFNO3 — CID 24823130

IUPAC4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1F
InChIInChI=1S/C23H21ClFNO3/c24-19-3-1-2-18(12-19)22(27)14-26-11-10-15-4-6-16(7-5-15)17-8-9-20(23(28)29)21(25)13-17/h1-9,12-13,22,26-27H,10-11,14H2,(H,28,29)/t22-/m0/s1
InChIKeyWBFWOCOUPSZWOW-QFIPXVFZSA-N
MW413.88 g/mol
LogP4.71
Rot. Bonds8

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

4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-fluorobenzoic acid (PubChem CID 24823130) has the molecular formula C23H21ClFNO3 and a molecular weight of 413.88 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-fluorobenzoic acid
PubChem CID24823130
Molecular FormulaC23H21ClFNO3
Molecular Weight413.88 g/mol
Exact Mass413.12
IUPAC Name4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1F
InChIInChI=1S/C23H21ClFNO3/c24-19-3-1-2-18(12-19)22(27)14-26-11-10-15-4-6-16(7-5-15)17-8-9-20(23(28)29)21(25)13-17/h1-9,12-13,22,26-27H,10-11,14H2,(H,28,29)/t22-/m0/s1
InChIKeyWBFWOCOUPSZWOW-QFIPXVFZSA-N
XLogP4.71
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(trifluoromethyl)benzoic acid;hydrochloride
CID 69102599
2-chloro-4-[4-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid
CID 69056294
4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]phenol
CID 14368658
4-[4-[2-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 24895192
1-(3-chlorophenyl)-2-[2-(4-methylphenyl)ethylamino]ethanol
CID 23322163
2-[2-(4-benzylphenyl)ethylamino]-1-(3-chlorophenyl)ethanol
CID 14368692
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid
CID 24824228
4-[2-chloro-4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride
CID 24823934
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenol;hydrochloride
CID 67873161
2-[2-(4-aminophenyl)ethylamino]-1-(3-chlorophenyl)ethanol
CID 18521685
2-ethenyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
CID 69102762
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propylbenzoic acid
CID 69058630

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-fluorobenzoic acid (CID 24823130) is 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-fluorobenzoic acid is O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1F.
What is the InChIKey of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-fluorobenzoic acid?
The InChIKey is WBFWOCOUPSZWOW-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21ClFNO3/c24-19-3-1-2-18(12-19)22(27)14-26-11-10-15-4-6-16(7-5-15)17-8-9-20(23(28)29)21(25)13-17/h1-9,12-13,22,26-27H,10-11,14H2,(H,28,29)/t22-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-fluorobenzoic acid?
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-fluorobenzoic acid has a molecular weight of 413.88 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 24823130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).