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

C29H34N2O4 — CID 44560794

IUPAC2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzoic acid
SMILESC[C@H](Cc1ccc(-c2ccc(C(=O)O)c(OC3CCCCC3)c2)cc1)NC[C@H](O)c1cccnc1
InChIInChI=1S/C29H34N2O4/c1-20(31-19-27(32)24-6-5-15-30-18-24)16-21-9-11-22(12-10-21)23-13-14-26(29(33)34)28(17-23)35-25-7-3-2-4-8-25/h5-6,9-15,17-18,20,25,27,31-32H,2-4,7-8,16,19H2,1H3,(H,33,34)/t20-,27+/m1/s1
InChIKeyKMEMWHYMNSWFJN-HRFSGMKKSA-N
MW474.60 g/mol
LogP5.41
Rot. Bonds10

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

2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzoic acid (PubChem CID 44560794) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is 2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzoic acid
PubChem CID44560794
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzoic acid
SMILESC[C@H](Cc1ccc(-c2ccc(C(=O)O)c(OC3CCCCC3)c2)cc1)NC[C@H](O)c1cccnc1
InChIInChI=1S/C29H34N2O4/c1-20(31-19-27(32)24-6-5-15-30-18-24)16-21-9-11-22(12-10-21)23-13-14-26(29(33)34)28(17-23)35-25-7-3-2-4-8-25/h5-6,9-15,17-18,20,25,27,31-32H,2-4,7-8,16,19H2,1H3,(H,33,34)/t20-,27+/m1/s1
InChIKeyKMEMWHYMNSWFJN-HRFSGMKKSA-N
XLogP5.41
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzoic acid?
The IUPAC name of 2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzoic acid (CID 44560794) is 2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzoic acid.
What is the SMILES notation for 2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzoic acid?
The canonical SMILES for 2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzoic acid is C[C@H](Cc1ccc(-c2ccc(C(=O)O)c(OC3CCCCC3)c2)cc1)NC[C@H](O)c1cccnc1.
What is the InChIKey of 2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzoic acid?
The InChIKey is KMEMWHYMNSWFJN-HRFSGMKKSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-20(31-19-27(32)24-6-5-15-30-18-24)16-21-9-11-22(12-10-21)23-13-14-26(29(33)34)28(17-23)35-25-7-3-2-4-8-25/h5-6,9-15,17-18,20,25,27,31-32H,2-4,7-8,16,19H2,1H3,(H,33,34)/t20-,27+/m1/s1.
What are the key properties of 2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzoic acid?
2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzoic acid has a molecular weight of 474.60 g/mol, XLogP of 5.41, 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-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzoic acid is sourced from PubChem (CID 44560794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).