ethyl 2-[4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]-2-methylpropanoate

C23H31NO5 — CID 22671925

IUPACethyl 2-[4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CCNC(C)C(O)c2ccc(O)cc2)cc1
InChIInChI=1S/C23H31NO5/c1-5-28-22(27)23(3,4)29-20-12-6-17(7-13-20)14-15-24-16(2)21(26)18-8-10-19(25)11-9-18/h6-13,16,21,24-26H,5,14-15H2,1-4H3
InChIKeyACTMNMUZWFAHFT-UHFFFAOYSA-N
MW401.50 g/mol
LogP3.37
Rot. Bonds10

About ethyl 2-[4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]-2-methylpropanoate

ethyl 2-[4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]-2-methylpropanoate (PubChem CID 22671925) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is ethyl 2-[4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]-2-methylpropanoate
PubChem CID22671925
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Nameethyl 2-[4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CCNC(C)C(O)c2ccc(O)cc2)cc1
InChIInChI=1S/C23H31NO5/c1-5-28-22(27)23(3,4)29-20-12-6-17(7-13-20)14-15-24-16(2)21(26)18-8-10-19(25)11-9-18/h6-13,16,21,24-26H,5,14-15H2,1-4H3
InChIKeyACTMNMUZWFAHFT-UHFFFAOYSA-N
XLogP3.37
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]-2-methylpropanoate with MolForge

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Related Compounds

4-[2-[[1-hydroxy-1-(4-methylphenyl)propan-2-yl]amino]ethyl]phenol
CID 82312289
2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid;hydrate
CID 139835763
ethyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetate
CID 70271155
2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]-2-methylpropanoic acid
CID 10690668
ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate
CID 59298851
benzyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate
CID 70173354
ethyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate
CID 10717980
ethyl 2-methyl-2-[4-[2-(3-phenylpropylamino)ethyl]phenoxy]propanoate
CID 69099777
(E)-3-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]prop-2-enoic acid
CID 139884994
ethyl 2-methyl-2-[4-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenyl]phenoxy]propanoate
CID 21451956
ethyl 2-[4-(bromomethyl)phenoxy]-2-methylpropanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[4-(hydroxymethyl)phenoxy]-2-methylpropanoate;4-(hydroxymethyl)phenol;molecular hydrogen;tetrabromomethane
CID 157217527
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]-2-methylpropanoate (CID 22671925) is ethyl 2-[4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(CCNC(C)C(O)c2ccc(O)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]-2-methylpropanoate?
The InChIKey is ACTMNMUZWFAHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO5/c1-5-28-22(27)23(3,4)29-20-12-6-17(7-13-20)14-15-24-16(2)21(26)18-8-10-19(25)11-9-18/h6-13,16,21,24-26H,5,14-15H2,1-4H3.
What are the key properties of ethyl 2-[4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]-2-methylpropanoate?
ethyl 2-[4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]-2-methylpropanoate has a molecular weight of 401.50 g/mol, XLogP of 3.37, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 22671925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).