2-(2-hydroxyethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid;hydrochloride

C26H30ClNO5 — CID 69052714

IUPAC2-(2-hydroxyethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid;hydrochloride
SMILESC[C@H](Cc1ccc(-c2ccc(C(=O)O)c(OCCO)c2)cc1)NC[C@H](O)c1ccccc1.Cl
InChIInChI=1S/C26H29NO5.ClH/c1-18(27-17-24(29)21-5-3-2-4-6-21)15-19-7-9-20(10-8-19)22-11-12-23(26(30)31)25(16-22)32-14-13-28;/h2-12,16,18,24,27-29H,13-15,17H2,1H3,(H,30,31);1H/t18-,24+;/m1./s1
InChIKeyBXSFCLBEIYOAFZ-YQVASJPASA-N
MW471.98 g/mol
LogP4.10
Rot. Bonds11

About 2-(2-hydroxyethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid;hydrochloride

2-(2-hydroxyethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid;hydrochloride (PubChem CID 69052714) has the molecular formula C26H30ClNO5 and a molecular weight of 471.98 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid;hydrochloride
PubChem CID69052714
Molecular FormulaC26H30ClNO5
Molecular Weight471.98 g/mol
Exact Mass471.18
IUPAC Name2-(2-hydroxyethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid;hydrochloride
SMILESC[C@H](Cc1ccc(-c2ccc(C(=O)O)c(OCCO)c2)cc1)NC[C@H](O)c1ccccc1.Cl
InChIInChI=1S/C26H29NO5.ClH/c1-18(27-17-24(29)21-5-3-2-4-6-21)15-19-7-9-20(10-8-19)22-11-12-23(26(30)31)25(16-22)32-14-13-28;/h2-12,16,18,24,27-29H,13-15,17H2,1H3,(H,30,31);1H/t18-,24+;/m1./s1
InChIKeyBXSFCLBEIYOAFZ-YQVASJPASA-N
XLogP4.10
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.98
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-(2-hydroxyethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

2-(2-fluoroethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid
CID 87675661
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propoxybenzoic acid
CID 69053851
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride
CID 24895360
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-(2-methylpropoxy)benzoic acid;dihydrochloride
CID 69056315
4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-cyclohexyloxybenzoic acid
CID 69052306
methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
CID 22823728
methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate
CID 154281922
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-prop-2-enoxybenzoic acid;hydrochloride
CID 69058621
1-(3-chlorophenyl)-2-[1-[4-[2-(2-sulfanylphenoxy)ethoxy]phenyl]propan-2-ylamino]ethanol
CID 70500681
(1R)-2-[[(2R)-1-[4-(1-hydroxyethoxy)phenyl]propan-2-yl]amino]-1-phenylethanol
CID 154335865
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[3-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]propoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride
CID 44522840
2-butoxy-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]benzoic acid;hydrochloride
CID 69102577

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid;hydrochloride?
The IUPAC name of 2-(2-hydroxyethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid;hydrochloride (CID 69052714) is 2-(2-hydroxyethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid;hydrochloride.
What is the SMILES notation for 2-(2-hydroxyethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid;hydrochloride?
The canonical SMILES for 2-(2-hydroxyethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid;hydrochloride is C[C@H](Cc1ccc(-c2ccc(C(=O)O)c(OCCO)c2)cc1)NC[C@H](O)c1ccccc1.Cl.
What is the InChIKey of 2-(2-hydroxyethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid;hydrochloride?
The InChIKey is BXSFCLBEIYOAFZ-YQVASJPASA-N. The full InChI is InChI=1S/C26H29NO5.ClH/c1-18(27-17-24(29)21-5-3-2-4-6-21)15-19-7-9-20(10-8-19)22-11-12-23(26(30)31)25(16-22)32-14-13-28;/h2-12,16,18,24,27-29H,13-15,17H2,1H3,(H,30,31);1H/t18-,24+;/m1./s1.
What are the key properties of 2-(2-hydroxyethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid;hydrochloride?
2-(2-hydroxyethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid;hydrochloride has a molecular weight of 471.98 g/mol, XLogP of 4.10, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid;hydrochloride is sourced from PubChem (CID 69052714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).