2-cyclohexyloxy-4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]benzoic acid;hydrochloride

C30H36ClNO5 — CID 69104397

IUPAC2-cyclohexyloxy-4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]benzoic acid;hydrochloride
SMILESC[C@H](NCCc1ccc(-c2ccc(C(=O)O)c(OC3CCCCC3)c2)cc1)[C@H](O)c1ccc(O)cc1.Cl
InChIInChI=1S/C30H35NO5.ClH/c1-20(29(33)23-11-14-25(32)15-12-23)31-18-17-21-7-9-22(10-8-21)24-13-16-27(30(34)35)28(19-24)36-26-5-3-2-4-6-26;/h7-16,19-20,26,29,31-33H,2-6,17-18H2,1H3,(H,34,35);1H/t20-,29-;/m0./s1
InChIKeyIMFDJKBHUSJKPT-BZPTXAHQSA-N
MW526.07 g/mol
LogP6.14
Rot. Bonds10

About 2-cyclohexyloxy-4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]benzoic acid;hydrochloride

2-cyclohexyloxy-4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]benzoic acid;hydrochloride (PubChem CID 69104397) has the molecular formula C30H36ClNO5 and a molecular weight of 526.07 g/mol. Its IUPAC name is 2-cyclohexyloxy-4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-cyclohexyloxy-4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]benzoic acid;hydrochloride
PubChem CID69104397
Molecular FormulaC30H36ClNO5
Molecular Weight526.07 g/mol
Exact Mass525.23
IUPAC Name2-cyclohexyloxy-4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]benzoic acid;hydrochloride
SMILESC[C@H](NCCc1ccc(-c2ccc(C(=O)O)c(OC3CCCCC3)c2)cc1)[C@H](O)c1ccc(O)cc1.Cl
InChIInChI=1S/C30H35NO5.ClH/c1-20(29(33)23-11-14-25(32)15-12-23)31-18-17-21-7-9-22(10-8-21)24-13-16-27(30(34)35)28(19-24)36-26-5-3-2-4-6-26;/h7-16,19-20,26,29,31-33H,2-6,17-18H2,1H3,(H,34,35);1H/t20-,29-;/m0./s1
InChIKeyIMFDJKBHUSJKPT-BZPTXAHQSA-N
XLogP6.14
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.07
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69104103
4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride
CID 24894205
4-[4-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cycloheptyloxybenzoic acid
CID 69102568
4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid;hydrochloride
CID 69102853
4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-cyclohexyloxybenzoic acid
CID 69052306
4-[2-[[1-hydroxy-1-(4-methylphenyl)propan-2-yl]amino]ethyl]phenol
CID 82312289
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(oxan-4-yloxy)benzoic acid
CID 24823462
methyl 2-cyclohexyloxy-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]benzoate
CID 67097788
4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride
CID 69104166
2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid;hydrate
CID 139835763
4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3-methylphenyl]-2-phenoxybenzoic acid
CID 10346356
(E)-3-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]prop-2-enoic acid
CID 139884994

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxy-4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]benzoic acid;hydrochloride?
The IUPAC name of 2-cyclohexyloxy-4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]benzoic acid;hydrochloride (CID 69104397) is 2-cyclohexyloxy-4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]benzoic acid;hydrochloride.
What is the SMILES notation for 2-cyclohexyloxy-4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]benzoic acid;hydrochloride?
The canonical SMILES for 2-cyclohexyloxy-4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]benzoic acid;hydrochloride is C[C@H](NCCc1ccc(-c2ccc(C(=O)O)c(OC3CCCCC3)c2)cc1)[C@H](O)c1ccc(O)cc1.Cl.
What is the InChIKey of 2-cyclohexyloxy-4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]benzoic acid;hydrochloride?
The InChIKey is IMFDJKBHUSJKPT-BZPTXAHQSA-N. The full InChI is InChI=1S/C30H35NO5.ClH/c1-20(29(33)23-11-14-25(32)15-12-23)31-18-17-21-7-9-22(10-8-21)24-13-16-27(30(34)35)28(19-24)36-26-5-3-2-4-6-26;/h7-16,19-20,26,29,31-33H,2-6,17-18H2,1H3,(H,34,35);1H/t20-,29-;/m0./s1.
What are the key properties of 2-cyclohexyloxy-4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]benzoic acid;hydrochloride?
2-cyclohexyloxy-4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]benzoic acid;hydrochloride has a molecular weight of 526.07 g/mol, XLogP of 6.14, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloxy-4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]benzoic acid;hydrochloride is sourced from PubChem (CID 69104397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).