ethyl 3-[3,4-difluoro-5-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride

C28H34ClF2NO5 — CID 44536599

IUPACethyl 3-[3,4-difluoro-5-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride
SMILESCCOC(=O)CCc1cc(F)c(F)c(OC[C@H](O)CNC(C)(C)C(O)c2ccc3ccccc3c2)c1.Cl
InChIInChI=1S/C28H33F2NO5.ClH/c1-4-35-25(33)12-9-18-13-23(29)26(30)24(14-18)36-17-22(32)16-31-28(2,3)27(34)21-11-10-19-7-5-6-8-20(19)15-21;/h5-8,10-11,13-15,22,27,31-32,34H,4,9,12,16-17H2,1-3H3;1H/t22-,27?;/m1./s1
InChIKeyUUHFMGAGPNJYOH-POFWCGGFSA-N
MW538.03 g/mol
LogP4.88
Rot. Bonds12

About ethyl 3-[3,4-difluoro-5-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride

ethyl 3-[3,4-difluoro-5-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride (PubChem CID 44536599) has the molecular formula C28H34ClF2NO5 and a molecular weight of 538.03 g/mol. Its IUPAC name is ethyl 3-[3,4-difluoro-5-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[3,4-difluoro-5-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride
PubChem CID44536599
Molecular FormulaC28H34ClF2NO5
Molecular Weight538.03 g/mol
Exact Mass537.21
IUPAC Nameethyl 3-[3,4-difluoro-5-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride
SMILESCCOC(=O)CCc1cc(F)c(F)c(OC[C@H](O)CNC(C)(C)C(O)c2ccc3ccccc3c2)c1.Cl
InChIInChI=1S/C28H33F2NO5.ClH/c1-4-35-25(33)12-9-18-13-23(29)26(30)24(14-18)36-17-22(32)16-31-28(2,3)27(34)21-11-10-19-7-5-6-8-20(19)15-21;/h5-8,10-11,13-15,22,27,31-32,34H,4,9,12,16-17H2,1-3H3;1H/t22-,27?;/m1./s1
InChIKeyUUHFMGAGPNJYOH-POFWCGGFSA-N
XLogP4.88
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.03
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[3,4-difluoro-5-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3,4-difluoro-5-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride?
The IUPAC name of ethyl 3-[3,4-difluoro-5-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride (CID 44536599) is ethyl 3-[3,4-difluoro-5-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-[3,4-difluoro-5-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride?
The canonical SMILES for ethyl 3-[3,4-difluoro-5-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride is CCOC(=O)CCc1cc(F)c(F)c(OC[C@H](O)CNC(C)(C)C(O)c2ccc3ccccc3c2)c1.Cl.
What is the InChIKey of ethyl 3-[3,4-difluoro-5-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride?
The InChIKey is UUHFMGAGPNJYOH-POFWCGGFSA-N. The full InChI is InChI=1S/C28H33F2NO5.ClH/c1-4-35-25(33)12-9-18-13-23(29)26(30)24(14-18)36-17-22(32)16-31-28(2,3)27(34)21-11-10-19-7-5-6-8-20(19)15-21;/h5-8,10-11,13-15,22,27,31-32,34H,4,9,12,16-17H2,1-3H3;1H/t22-,27?;/m1./s1.
What are the key properties of ethyl 3-[3,4-difluoro-5-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride?
ethyl 3-[3,4-difluoro-5-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride has a molecular weight of 538.03 g/mol, XLogP of 4.88, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3,4-difluoro-5-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 44536599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).