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

C29H33NO4 — CID 24823294

IUPAC2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1OC1CCCCC1
InChIInChI=1S/C29H33NO4/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/h1,3-4,7-8,11-16,19,25,27,30-31H,2,5-6,9-10,17-18,20H2,(H,32,33)/t27-/m0/s1
InChIKeyVVJWECBYOVJRAZ-MHZLTWQESA-N
MW459.59 g/mol
LogP5.63
Rot. Bonds10

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

2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid (PubChem CID 24823294) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
PubChem CID24823294
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1OC1CCCCC1
InChIInChI=1S/C29H33NO4/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/h1,3-4,7-8,11-16,19,25,27,30-31H,2,5-6,9-10,17-18,20H2,(H,32,33)/t27-/m0/s1
InChIKeyVVJWECBYOVJRAZ-MHZLTWQESA-N
XLogP5.63
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

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)-4''-(2-(2-hydroxy-2-phenylethylamino)ethyl)-3-phenoxybiphenyl-4-carboxylic acid
CID 24823296
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 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid?
The IUPAC name of 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid (CID 24823294) is 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid?
The canonical SMILES for 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1OC1CCCCC1.
What is the InChIKey of 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid?
The InChIKey is VVJWECBYOVJRAZ-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33NO4/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/h1,3-4,7-8,11-16,19,25,27,30-31H,2,5-6,9-10,17-18,20H2,(H,32,33)/t27-/m0/s1.
What are the key properties of 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid?
2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid has a molecular weight of 459.59 g/mol, XLogP of 5.63, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 24823294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).