4-[1-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenyl]butan-2-yl]oxy-4-oxobutanoic acid

C25H33NO5 — CID 25055169

IUPAC4-[1-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenyl]butan-2-yl]oxy-4-oxobutanoic acid
SMILESCOc1cccc(CCc2ccccc2CCC(CN(C)C)OC(=O)CCC(=O)O)c1
InChIInChI=1S/C25H33NO5/c1-26(2)18-23(31-25(29)16-15-24(27)28)14-13-21-9-5-4-8-20(21)12-11-19-7-6-10-22(17-19)30-3/h4-10,17,23H,11-16,18H2,1-3H3,(H,27,28)
InChIKeyZEWCBDQCDZAJSU-UHFFFAOYSA-N
MW427.54 g/mol
LogP3.75
Rot. Bonds13

About 4-[1-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenyl]butan-2-yl]oxy-4-oxobutanoic acid

4-[1-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenyl]butan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 25055169) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is 4-[1-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenyl]butan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenyl]butan-2-yl]oxy-4-oxobutanoic acid
PubChem CID25055169
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name4-[1-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenyl]butan-2-yl]oxy-4-oxobutanoic acid
SMILESCOc1cccc(CCc2ccccc2CCC(CN(C)C)OC(=O)CCC(=O)O)c1
InChIInChI=1S/C25H33NO5/c1-26(2)18-23(31-25(29)16-15-24(27)28)14-13-21-9-5-4-8-20(21)12-11-19-7-6-10-22(17-19)30-3/h4-10,17,23H,11-16,18H2,1-3H3,(H,27,28)
InChIKeyZEWCBDQCDZAJSU-UHFFFAOYSA-N
XLogP3.75
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(dimethylamino)-3-[2-[7-(3-methoxyphenyl)heptyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 138717322
4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(methylamino)propan-2-yl]oxy-4-oxobutanoic acid
CID 131874760
1-O-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl] 4-O-(2,2,2-trichloro-1-dimethoxyphosphorylethyl) butanedioate
CID 153457180
[1-(dimethylamino)-3-[2-[4-(3-methoxyphenyl)butyl]phenoxy]propan-2-yl] 4,4-dihydroxybutanoate
CID 166677722
4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(1,2,4-thiadiazolidin-4-yl)propan-2-yl]oxy-4-oxobutanoic acid
CID 138717402
4-[(2S)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
CID 138717276
4-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
CID 138717274
4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid
CID 159948148
4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrazolidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid
CID 138717287
(2R)-2-(chloromethyl)oxirane;(2S)-2-(chloromethyl)oxirane;(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol;(2S)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol;4-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[(2S)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;2-[2-(3-methoxyphenyl)ethyl]phenol;bis((2R)-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]oxirane);bis(N-methylmethanamine);bis(oxolane-2,5-dione)
CID 159161719
4-[1-(dimethylamino)-3-[2-[4-(4-methoxyphenyl)butyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 157430635
6-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid;6-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid;6-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid
CID 161271642

Frequently Asked Questions

What is the IUPAC name of 4-[1-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenyl]butan-2-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[1-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenyl]butan-2-yl]oxy-4-oxobutanoic acid (CID 25055169) is 4-[1-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenyl]butan-2-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenyl]butan-2-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[1-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenyl]butan-2-yl]oxy-4-oxobutanoic acid is COc1cccc(CCc2ccccc2CCC(CN(C)C)OC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[1-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenyl]butan-2-yl]oxy-4-oxobutanoic acid?
The InChIKey is ZEWCBDQCDZAJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5/c1-26(2)18-23(31-25(29)16-15-24(27)28)14-13-21-9-5-4-8-20(21)12-11-19-7-6-10-22(17-19)30-3/h4-10,17,23H,11-16,18H2,1-3H3,(H,27,28).
What are the key properties of 4-[1-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenyl]butan-2-yl]oxy-4-oxobutanoic acid?
4-[1-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenyl]butan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 427.54 g/mol, XLogP of 3.75, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenyl]butan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 25055169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).