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

C29H33NO5 — CID 24895565

IUPAC2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(OCCNC[C@H](O)c3ccccc3)cc2)cc1OC1CCCCC1
InChIInChI=1S/C29H33NO5/c31-27(22-7-3-1-4-8-22)20-30-17-18-34-24-14-11-21(12-15-24)23-13-16-26(29(32)33)28(19-23)35-25-9-5-2-6-10-25/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
InChIKeyICJSATZSWYWXBB-MHZLTWQESA-N
MW475.59 g/mol
LogP5.47
Rot. Bonds11

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

2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]benzoic acid (PubChem CID 24895565) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]benzoic acid
PubChem CID24895565
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Name2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(OCCNC[C@H](O)c3ccccc3)cc2)cc1OC1CCCCC1
InChIInChI=1S/C29H33NO5/c31-27(22-7-3-1-4-8-22)20-30-17-18-34-24-14-11-21(12-15-24)23-13-16-26(29(32)33)28(19-23)35-25-9-5-2-6-10-25/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
InChIKeyICJSATZSWYWXBB-MHZLTWQESA-N
XLogP5.47
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]benzoic acid?
The IUPAC name of 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]benzoic acid (CID 24895565) is 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]benzoic acid.
What is the SMILES notation for 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]benzoic acid?
The canonical SMILES for 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(OCCNC[C@H](O)c3ccccc3)cc2)cc1OC1CCCCC1.
What is the InChIKey of 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]benzoic acid?
The InChIKey is ICJSATZSWYWXBB-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33NO5/c31-27(22-7-3-1-4-8-22)20-30-17-18-34-24-14-11-21(12-15-24)23-13-16-26(29(32)33)28(19-23)35-25-9-5-2-6-10-25/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]ethoxy]phenyl]benzoic acid?
2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]benzoic acid has a molecular weight of 475.59 g/mol, XLogP of 5.47, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]benzoic acid is sourced from PubChem (CID 24895565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).