4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-phenoxybenzoic acid

C29H27NO4 — CID 24823296

IUPAC4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-phenoxybenzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1Oc1ccccc1
InChIInChI=1S/C29H27NO4/c31-27(23-7-3-1-4-8-23)20-30-18-17-21-11-13-22(14-12-21)24-15-16-26(29(32)33)28(19-24)34-25-9-5-2-6-10-25/h1-16,19,27,30-31H,17-18,20H2,(H,32,33)/t27-/m0/s1
InChIKeyNVVVOWIGYQPMGZ-MHZLTWQESA-N
MW453.54 g/mol
LogP5.71
Rot. Bonds10

About 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-phenoxybenzoic acid

4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-phenoxybenzoic acid (PubChem CID 24823296) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-phenoxybenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-phenoxybenzoic acid
PubChem CID24823296
Molecular FormulaC29H27NO4
Molecular Weight453.54 g/mol
Exact Mass453.19
IUPAC Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-phenoxybenzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1Oc1ccccc1
InChIInChI=1S/C29H27NO4/c31-27(23-7-3-1-4-8-23)20-30-18-17-21-11-13-22(14-12-21)24-15-16-26(29(32)33)28(19-24)34-25-9-5-2-6-10-25/h1-16,19,27,30-31H,17-18,20H2,(H,32,33)/t27-/m0/s1
InChIKeyNVVVOWIGYQPMGZ-MHZLTWQESA-N
XLogP5.71
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-phenoxybenzoic acid with MolForge

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Related Compounds

Salmeterol Xinafoate
CID 56801
Bephenium Hydroxynaphthoate
CID 54678490
4-(2-{[(1S,2R)-2-Hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]-amino}ethyl)-3-isopropoxy-4-biphenylcarboxylic acid
CID 10003858
4-(2-{[(1S,2R)-2-Hydroxy-1-methyl-2-phenylethyl]amino}ethyl)-3-propoxy-4-biphenylcarboxylic acid
CID 11224275
4-(2-{[(1S,2R)-2-Hydroxy-1-methyl-2-phenylethyl]amino}ethyl)-3-isopropoxy-4-biphenylcarboxylic acid
CID 11476004
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-methoxybenzoic acid
CID 24822648
(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]ethyl]phenyl]-2-(2-methylpropoxy)benzoic acid
CID 24823292
(R)-3-(cyclohexyloxy)-4''-(2-(2-hydroxy-2-phenylethylamino)ethyl)biphenyl-4-carboxylic acid
CID 24823294
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropoxy)benzoic acid
CID 24893966
2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid
CID 24894202
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid
CID 24894315

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-phenoxybenzoic acid?
The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-phenoxybenzoic acid (CID 24823296) is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-phenoxybenzoic acid.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-phenoxybenzoic acid?
The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-phenoxybenzoic acid is O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1Oc1ccccc1.
What is the InChIKey of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-phenoxybenzoic acid?
The InChIKey is NVVVOWIGYQPMGZ-MHZLTWQESA-N. The full InChI is InChI=1S/C29H27NO4/c31-27(23-7-3-1-4-8-23)20-30-18-17-21-11-13-22(14-12-21)24-15-16-26(29(32)33)28(19-24)34-25-9-5-2-6-10-25/h1-16,19,27,30-31H,17-18,20H2,(H,32,33)/t27-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-phenoxybenzoic acid?
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-phenoxybenzoic acid has a molecular weight of 453.54 g/mol, XLogP of 5.71, 10 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-phenoxybenzoic acid is sourced from PubChem (CID 24823296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).