methyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate

C35H39NO7 — CID 86752189

IUPACmethyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CC(C)NCC(O)COc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)cc1
InChIInChI=1S/C35H39NO7/c1-26(19-27-13-15-31(16-14-27)41-25-35(38)39-2)36-21-30(37)24-40-32-17-18-33(42-22-28-9-5-3-6-10-28)34(20-32)43-23-29-11-7-4-8-12-29/h3-18,20,26,30,36-37H,19,21-25H2,1-2H3
InChIKeyKXRGMQKJMPGOOJ-UHFFFAOYSA-N
MW585.70 g/mol
LogP5.36
Rot. Bonds17

About methyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate

methyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate (PubChem CID 86752189) has the molecular formula C35H39NO7 and a molecular weight of 585.70 g/mol. Its IUPAC name is methyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate
PubChem CID86752189
Molecular FormulaC35H39NO7
Molecular Weight585.70 g/mol
Exact Mass585.27
IUPAC Namemethyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CC(C)NCC(O)COc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)cc1
InChIInChI=1S/C35H39NO7/c1-26(19-27-13-15-31(16-14-27)41-25-35(38)39-2)36-21-30(37)24-40-32-17-18-33(42-22-28-9-5-3-6-10-28)34(20-32)43-23-29-11-7-4-8-12-29/h3-18,20,26,30,36-37H,19,21-25H2,1-2H3
InChIKeyKXRGMQKJMPGOOJ-UHFFFAOYSA-N
XLogP5.36
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.70
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate with MolForge

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Related Compounds

methyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate
CID 19690919
methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
CID 67905669
methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate
CID 154281922
4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]benzoic acid
CID 54335726
1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride
CID 3059176
[4-[(2S)-2-[[(2R)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid
CID 67683595
(2R)-1-[[(2R)-1-[4-[(2R)-2-aminopropyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol
CID 70462176
3-O-[3,4-bis(phenylmethoxy)phenyl] 1-O-methyl propanedioate
CID 56957808
(3S)-3-[4-[(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]butanoic acid
CID 67905873
(2S)-1-(3-amino-4-phenylmethoxyphenoxy)-3-[[3-phenyl-1,1-bis(4-phenylmethoxyphenyl)propan-2-yl]amino]propan-2-ol
CID 91107546
1-(2-methoxy-4-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol;N-methylformamide
CID 21397706
(2S)-1-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-3-(4-phenylmethoxyphenoxy)propan-2-ol
CID 22863117

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate (CID 86752189) is methyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate is COC(=O)COc1ccc(CC(C)NCC(O)COc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)cc1.
What is the InChIKey of methyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate?
The InChIKey is KXRGMQKJMPGOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39NO7/c1-26(19-27-13-15-31(16-14-27)41-25-35(38)39-2)36-21-30(37)24-40-32-17-18-33(42-22-28-9-5-3-6-10-28)34(20-32)43-23-29-11-7-4-8-12-29/h3-18,20,26,30,36-37H,19,21-25H2,1-2H3.
What are the key properties of methyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate?
methyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate has a molecular weight of 585.70 g/mol, XLogP of 5.36, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate is sourced from PubChem (CID 86752189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).