4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-prop-2-enoxybenzoic acid;hydrochloride

C26H28ClNO4 — CID 69058621

IUPAC4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-prop-2-enoxybenzoic acid;hydrochloride
SMILESC=CCOc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O.Cl
InChIInChI=1S/C26H27NO4.ClH/c1-2-16-31-25-17-22(12-13-23(25)26(29)30)20-10-8-19(9-11-20)14-15-27-18-24(28)21-6-4-3-5-7-21;/h2-13,17,24,27-28H,1,14-16,18H2,(H,29,30);1H/t24-;/m0./s1
InChIKeyGVVBRYPUMWDAJA-JIDHJSLPSA-N
MW453.97 g/mol
LogP4.90
Rot. Bonds11

About 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-prop-2-enoxybenzoic acid;hydrochloride

4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-prop-2-enoxybenzoic acid;hydrochloride (PubChem CID 69058621) has the molecular formula C26H28ClNO4 and a molecular weight of 453.97 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-prop-2-enoxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-prop-2-enoxybenzoic acid;hydrochloride
PubChem CID69058621
Molecular FormulaC26H28ClNO4
Molecular Weight453.97 g/mol
Exact Mass453.17
IUPAC Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-prop-2-enoxybenzoic acid;hydrochloride
SMILESC=CCOc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O.Cl
InChIInChI=1S/C26H27NO4.ClH/c1-2-16-31-25-17-22(12-13-23(25)26(29)30)20-10-8-19(9-11-20)14-15-27-18-24(28)21-6-4-3-5-7-21;/h2-13,17,24,27-28H,1,14-16,18H2,(H,29,30);1H/t24-;/m0./s1
InChIKeyGVVBRYPUMWDAJA-JIDHJSLPSA-N
XLogP4.90
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-prop-2-enoxybenzoic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

2-ethenyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
CID 69102762
2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
CID 69103201
2-acetamido-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride
CID 69103241
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(oxan-4-yloxy)benzoic acid
CID 24823462
4-[4-[2-[[(2S)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69103262
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propylbenzoic acid
CID 69058630
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-[methyl(propan-2-yl)amino]benzoic acid;dihydrochloride
CID 69103873
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methoxyethoxy)-N-methylsulfonylbenzamide;hydrochloride
CID 69103515
2-ethylsulfonyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
CID 69103724
4-[4-[2-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 24895192
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-piperidin-1-ylbenzoic acid
CID 69054191
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzamide
CID 69103679

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-prop-2-enoxybenzoic acid;hydrochloride?
The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-prop-2-enoxybenzoic acid;hydrochloride (CID 69058621) is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-prop-2-enoxybenzoic acid;hydrochloride.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-prop-2-enoxybenzoic acid;hydrochloride?
The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-prop-2-enoxybenzoic acid;hydrochloride is C=CCOc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O.Cl.
What is the InChIKey of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-prop-2-enoxybenzoic acid;hydrochloride?
The InChIKey is GVVBRYPUMWDAJA-JIDHJSLPSA-N. The full InChI is InChI=1S/C26H27NO4.ClH/c1-2-16-31-25-17-22(12-13-23(25)26(29)30)20-10-8-19(9-11-20)14-15-27-18-24(28)21-6-4-3-5-7-21;/h2-13,17,24,27-28H,1,14-16,18H2,(H,29,30);1H/t24-;/m0./s1.
What are the key properties of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-prop-2-enoxybenzoic acid;hydrochloride?
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-prop-2-enoxybenzoic acid;hydrochloride has a molecular weight of 453.97 g/mol, XLogP of 4.90, 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-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-prop-2-enoxybenzoic acid;hydrochloride is sourced from PubChem (CID 69058621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).