bis([3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate);hydrochloride

C58H69ClF2N2O6 — CID 160727229

IUPACbis([3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate);hydrochloride
SMILESCC[C@](O)(c1cccc(OC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)c1)[C@H](C)CN(C)C.CC[C@](O)(c1cccc(OC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)c1)[C@H](C)CN(C)C.Cl
InChIInChI=1S/2C29H34FNO3.ClH/c2*1-6-29(33,20(2)19-31(4)5)24-13-10-14-25(18-24)34-28(32)21(3)23-15-16-26(27(30)17-23)22-11-8-7-9-12-22;/h2*7-18,20-21,33H,6,19H2,1-5H3;1H/t2*20-,21?,29-;/m11./s1
InChIKeyRDCIUFHGTKKWKI-KXBZGGSQSA-N
MW963.65 g/mol
LogP12.42
Rot. Bonds18

About bis([3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate);hydrochloride

bis([3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate);hydrochloride (PubChem CID 160727229) has the molecular formula C58H69ClF2N2O6 and a molecular weight of 963.65 g/mol. Its IUPAC name is bis([3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate);hydrochloride.

Molecular Properties

Compound Namebis([3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate);hydrochloride
PubChem CID160727229
Molecular FormulaC58H69ClF2N2O6
Molecular Weight963.65 g/mol
Exact Mass962.48
IUPAC Namebis([3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate);hydrochloride
SMILESCC[C@](O)(c1cccc(OC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)c1)[C@H](C)CN(C)C.CC[C@](O)(c1cccc(OC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)c1)[C@H](C)CN(C)C.Cl
InChIInChI=1S/2C29H34FNO3.ClH/c2*1-6-29(33,20(2)19-31(4)5)24-13-10-14-25(18-24)34-28(32)21(3)23-15-16-26(27(30)17-23)22-11-8-7-9-12-22;/h2*7-18,20-21,33H,6,19H2,1-5H3;1H/t2*20-,21?,29-;/m11./s1
InChIKeyRDCIUFHGTKKWKI-KXBZGGSQSA-N
XLogP12.42
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.65
LogP ≤ 512.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4''-(2-(3-(4-(Dimethylamino)-1-hydroxy-1-phenylbutyl)phenoxy)ethoxy)biphenyl-4-carboxylic acid
CID 52949401
4''-((3-(4-(Dimethylamino)-1-hydroxy-1-phenylbutyl)phenoxy)methyl)biphenyl-4-carboxylic acid
CID 52940882
3''-(2-(3-(4-(Dimethylamino)-1-hydroxy-1-phenylbutyl)phenoxy)ethyl)biphenyl-4-carboxylic acid
CID 52942061
4''-(2-(3-(4-(Dimethylamino)-1-hydroxy-1-phenylbutyl)phenoxy)ethyl)biphenyl-4-carboxylic acid
CID 52946927
Methyl 3-(3-(4-(hydroxydiphenylmethyl)piperidin-1-yl)propoxy)benzoate 2,2,2-trifluoroacetate
CID 53300849
Ethyl 3-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate
CID 44271436
Methyl 3-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]phenyl]propanoate
CID 44271756
3''-((3-(4-(Dimethylamino)-1-hydroxy-1-phenylbutyl)phenoxy)methyl)biphenyl-4-carboxylic acid
CID 52943275
[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 4-(2,4-difluorophenyl)-2-hydroxybenzoate
CID 10277563
[3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate
CID 12096991
[3-[2-[(Dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 4-(2,4-difluorophenyl)-2-hydroxybenzoate
CID 20782742
3-((2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl)phenyl 2-(2-fluorobiphenyl-4-yl)propanoate
CID 67027046

Frequently Asked Questions

What is the IUPAC name of bis([3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate);hydrochloride?
The IUPAC name of bis([3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate);hydrochloride (CID 160727229) is bis([3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate);hydrochloride.
What is the SMILES notation for bis([3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate);hydrochloride?
The canonical SMILES for bis([3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate);hydrochloride is CC[C@](O)(c1cccc(OC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)c1)[C@H](C)CN(C)C.CC[C@](O)(c1cccc(OC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)c1)[C@H](C)CN(C)C.Cl.
What is the InChIKey of bis([3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate);hydrochloride?
The InChIKey is RDCIUFHGTKKWKI-KXBZGGSQSA-N. The full InChI is InChI=1S/2C29H34FNO3.ClH/c2*1-6-29(33,20(2)19-31(4)5)24-13-10-14-25(18-24)34-28(32)21(3)23-15-16-26(27(30)17-23)22-11-8-7-9-12-22;/h2*7-18,20-21,33H,6,19H2,1-5H3;1H/t2*20-,21?,29-;/m11./s1.
What are the key properties of bis([3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate);hydrochloride?
bis([3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate);hydrochloride has a molecular weight of 963.65 g/mol, XLogP of 12.42, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis([3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate);hydrochloride is sourced from PubChem (CID 160727229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).