methyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate

C20H23Cl2NO5 — CID 12993102

IUPACmethyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(CCN[C@@H](C)[C@H](O)c2ccc(O)cc2)cc1Cl
InChIInChI=1S/C20H23Cl2NO5/c1-12(19(26)14-3-5-15(24)6-4-14)23-8-7-13-9-16(21)20(17(22)10-13)28-11-18(25)27-2/h3-6,9-10,12,19,23-24,26H,7-8,11H2,1-2H3/t12-,19-/m0/s1
InChIKeyKEUUWMJWPIDPOV-BUXKBTBVSA-N
MW428.31 g/mol
LogP3.51
Rot. Bonds9

About methyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate

methyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate (PubChem CID 12993102) has the molecular formula C20H23Cl2NO5 and a molecular weight of 428.31 g/mol. Its IUPAC name is methyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate
PubChem CID12993102
Molecular FormulaC20H23Cl2NO5
Molecular Weight428.31 g/mol
Exact Mass427.10
IUPAC Namemethyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(CCN[C@@H](C)[C@H](O)c2ccc(O)cc2)cc1Cl
InChIInChI=1S/C20H23Cl2NO5/c1-12(19(26)14-3-5-15(24)6-4-14)23-8-7-13-9-16(21)20(17(22)10-13)28-11-18(25)27-2/h3-6,9-10,12,19,23-24,26H,7-8,11H2,1-2H3/t12-,19-/m0/s1
InChIKeyKEUUWMJWPIDPOV-BUXKBTBVSA-N
XLogP3.51
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate with MolForge

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Related Compounds

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-[2,5-dichloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate
CID 57453229
2-[2-bromo-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid
CID 11553608
2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid;hydrate
CID 139835763
benzyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate
CID 70173354
methyl 2-[4-(2-bromoethyl)-2,6-dichlorophenoxy]acetate
CID 18620125
3-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol
CID 68746281
4-[2-[[1-hydroxy-1-(4-methylphenyl)propan-2-yl]amino]ethyl]phenol
CID 82312289
ethyl 2-[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate
CID 10525427
ethyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetate
CID 70271155
(E)-3-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]prop-2-enoic acid
CID 139884994
2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]-2-methylpropanoic acid
CID 10690668

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate (CID 12993102) is methyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate is COC(=O)COc1c(Cl)cc(CCN[C@@H](C)[C@H](O)c2ccc(O)cc2)cc1Cl.
What is the InChIKey of methyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate?
The InChIKey is KEUUWMJWPIDPOV-BUXKBTBVSA-N. The full InChI is InChI=1S/C20H23Cl2NO5/c1-12(19(26)14-3-5-15(24)6-4-14)23-8-7-13-9-16(21)20(17(22)10-13)28-11-18(25)27-2/h3-6,9-10,12,19,23-24,26H,7-8,11H2,1-2H3/t12-,19-/m0/s1.
What are the key properties of methyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate?
methyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate has a molecular weight of 428.31 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate is sourced from PubChem (CID 12993102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).