ethyl 2-[4-[4-amino-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]butyl]phenoxy]acetate

C24H31NO6 — CID 173354706

IUPACethyl 2-[4-[4-amino-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]butyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(CCCN)c2ccc(OCC(=O)OCC)cc2)cc1
InChIInChI=1S/C24H31NO6/c1-3-28-23(26)16-30-20-11-7-18(8-12-20)22(6-5-15-25)19-9-13-21(14-10-19)31-17-24(27)29-4-2/h7-14,22H,3-6,15-17,25H2,1-2H3
InChIKeyODQJTLAODRNQLA-UHFFFAOYSA-N
MW429.51 g/mol
LogP3.44
Rot. Bonds13

About ethyl 2-[4-[4-amino-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]butyl]phenoxy]acetate

ethyl 2-[4-[4-amino-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]butyl]phenoxy]acetate (PubChem CID 173354706) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is ethyl 2-[4-[4-amino-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]butyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-amino-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]butyl]phenoxy]acetate
PubChem CID173354706
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Nameethyl 2-[4-[4-amino-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]butyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(CCCN)c2ccc(OCC(=O)OCC)cc2)cc1
InChIInChI=1S/C24H31NO6/c1-3-28-23(26)16-30-20-11-7-18(8-12-20)22(6-5-15-25)19-9-13-21(14-10-19)31-17-24(27)29-4-2/h7-14,22H,3-6,15-17,25H2,1-2H3
InChIKeyODQJTLAODRNQLA-UHFFFAOYSA-N
XLogP3.44
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetate
CID 170821085
ethyl (3S)-6-amino-3-phenylhexanoate
CID 70000941
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
ethyl 2-[4-(ethylamino)phenoxy]acetate
CID 69220443
[4-(2-ethoxy-2-oxoethoxy)phenyl]-trifluoroboranuide
CID 46739273
ethyl 6-amino-3-phenylhexanoate;hydrochloride
CID 18322859
ethyl 4-chloro-4-(4-ethoxyphenyl)butanoate
CID 82366898
ethyl 2-[4-(3-acetamido-1,2-dihydroxypropyl)phenoxy]acetate
CID 170831267
3-methylbutyl 2-(4-ethoxyphenoxy)acetate
CID 78832256
ethyl 2-[4-(3-aminopropoxy)phenyl]acetate
CID 162639938
benzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate
CID 139716314
(1S)-1-(4-ethoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171220228

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-amino-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]butyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[4-amino-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]butyl]phenoxy]acetate (CID 173354706) is ethyl 2-[4-[4-amino-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]butyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[4-amino-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]butyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[4-amino-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]butyl]phenoxy]acetate is CCOC(=O)COc1ccc(C(CCCN)c2ccc(OCC(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[4-amino-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]butyl]phenoxy]acetate?
The InChIKey is ODQJTLAODRNQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6/c1-3-28-23(26)16-30-20-11-7-18(8-12-20)22(6-5-15-25)19-9-13-21(14-10-19)31-17-24(27)29-4-2/h7-14,22H,3-6,15-17,25H2,1-2H3.
What are the key properties of ethyl 2-[4-[4-amino-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]butyl]phenoxy]acetate?
ethyl 2-[4-[4-amino-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]butyl]phenoxy]acetate has a molecular weight of 429.51 g/mol, XLogP of 3.44, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-amino-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]butyl]phenoxy]acetate is sourced from PubChem (CID 173354706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).