2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoic acid

C28H32N2O4 — CID 24893964

IUPAC2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1OC1CCCCC1
InChIInChI=1S/C28H32N2O4/c31-26(23-5-4-15-29-18-23)19-30-16-14-20-8-10-21(11-9-20)22-12-13-25(28(32)33)27(17-22)34-24-6-2-1-3-7-24/h4-5,8-13,15,17-18,24,26,30-31H,1-3,6-7,14,16,19H2,(H,32,33)/t26-/m0/s1
InChIKeyWHYGWEJJAHPBQA-SANMLTNESA-N
MW460.57 g/mol
LogP5.02
Rot. Bonds10

About 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoic acid

2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoic acid (PubChem CID 24893964) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoic acid
PubChem CID24893964
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1OC1CCCCC1
InChIInChI=1S/C28H32N2O4/c31-26(23-5-4-15-29-18-23)19-30-16-14-20-8-10-21(11-9-20)22-12-13-25(28(32)33)27(17-22)34-24-6-2-1-3-7-24/h4-5,8-13,15,17-18,24,26,30-31H,1-3,6-7,14,16,19H2,(H,32,33)/t26-/m0/s1
InChIKeyWHYGWEJJAHPBQA-SANMLTNESA-N
XLogP5.02
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.02
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-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoic acid?
The IUPAC name of 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoic acid (CID 24893964) is 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoic acid?
The canonical SMILES for 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1OC1CCCCC1.
What is the InChIKey of 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoic acid?
The InChIKey is WHYGWEJJAHPBQA-SANMLTNESA-N. The full InChI is InChI=1S/C28H32N2O4/c31-26(23-5-4-15-29-18-23)19-30-16-14-20-8-10-21(11-9-20)22-12-13-25(28(32)33)27(17-22)34-24-6-2-1-3-7-24/h4-5,8-13,15,17-18,24,26,30-31H,1-3,6-7,14,16,19H2,(H,32,33)/t26-/m0/s1.
What are the key properties of 2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoic acid?
2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoic acid has a molecular weight of 460.57 g/mol, XLogP of 5.02, 10 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-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 24893964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).