4-[1-(dimethylamino)-3-[4-(2-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(3-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid

C66H81N3O18 — CID 158350965

IUPAC4-[1-(dimethylamino)-3-[4-(2-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(3-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
SMILESCOc1ccc(-c2ccc(OCC(CN(C)C)OC(=O)CCC(=O)O)cc2)cc1.COc1cccc(-c2ccc(OCC(CN(C)C)OC(=O)CCC(=O)O)cc2)c1.COc1ccccc1-c1ccc(OCC(CN(C)C)OC(=O)CCC(=O)O)cc1
InChIInChI=1S/3C22H27NO6/c1-23(2)14-20(29-22(26)13-12-21(24)25)15-28-19-10-6-17(7-11-19)16-4-8-18(27-3)9-5-16;1-23(2)14-20(29-22(26)12-11-21(24)25)15-28-18-9-7-16(8-10-18)17-5-4-6-19(13-17)27-3;1-23(2)14-18(29-22(26)13-12-21(24)25)15-28-17-10-8-16(9-11-17)19-6-4-5-7-20(19)27-3/h4-11,20H,12-15H2,1-3H3,(H,24,25);4-10,13,20H,11-12,14-15H2,1-3H3,(H,24,25);4-11,18H,12-15H2,1-3H3,(H,24,25)
InChIKeyGSHUDWVXLRWBPZ-UHFFFAOYSA-N
MW1204.38 g/mol
LogP9.24
Rot. Bonds33

About 4-[1-(dimethylamino)-3-[4-(2-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(3-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid

4-[1-(dimethylamino)-3-[4-(2-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(3-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 158350965) has the molecular formula C66H81N3O18 and a molecular weight of 1204.38 g/mol. Its IUPAC name is 4-[1-(dimethylamino)-3-[4-(2-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(3-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-(dimethylamino)-3-[4-(2-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(3-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
PubChem CID158350965
Molecular FormulaC66H81N3O18
Molecular Weight1204.38 g/mol
Exact Mass1203.55
IUPAC Name4-[1-(dimethylamino)-3-[4-(2-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(3-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
SMILESCOc1ccc(-c2ccc(OCC(CN(C)C)OC(=O)CCC(=O)O)cc2)cc1.COc1cccc(-c2ccc(OCC(CN(C)C)OC(=O)CCC(=O)O)cc2)c1.COc1ccccc1-c1ccc(OCC(CN(C)C)OC(=O)CCC(=O)O)cc1
InChIInChI=1S/3C22H27NO6/c1-23(2)14-20(29-22(26)13-12-21(24)25)15-28-19-10-6-17(7-11-19)16-4-8-18(27-3)9-5-16;1-23(2)14-20(29-22(26)12-11-21(24)25)15-28-18-9-7-16(8-10-18)17-5-4-6-19(13-17)27-3;1-23(2)14-18(29-22(26)13-12-21(24)25)15-28-17-10-8-16(9-11-17)19-6-4-5-7-20(19)27-3/h4-11,20H,12-15H2,1-3H3,(H,24,25);4-10,13,20H,11-12,14-15H2,1-3H3,(H,24,25);4-11,18H,12-15H2,1-3H3,(H,24,25)
InChIKeyGSHUDWVXLRWBPZ-UHFFFAOYSA-N
XLogP9.24
TPSA255.90 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001204.38
LogP ≤ 59.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-[1-(dimethylamino)-3-[4-(2-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(3-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid with MolForge

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Related Compounds

4-[1-[iodo(methyl)amino]-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 163739369
4-[1-(dimethylamino)-3-[2-[7-(3-methoxyphenyl)heptyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 138717322
4-[1-(dimethylamino)-3-[2-[4-(4-methoxyphenyl)butyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 157430635
4-[2-[4-(2-methoxyphenyl)phenoxy]ethoxy]-4-oxobutanoic acid
CID 123896806
6-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid
CID 138717265
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
7-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-7-oxoheptanoic acid
CID 138717267
4-[1-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenyl]butan-2-yl]oxy-4-oxobutanoic acid
CID 25055169
[1-(dimethylamino)-3-[2-[4-(3-methoxyphenyl)butyl]phenoxy]propan-2-yl] 4,4-dihydroxybutanoate
CID 166677722
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-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] pentanoate
CID 138717473
8-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-hydroxyoctanoic acid;8-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid;8-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid
CID 158658330

Frequently Asked Questions

What is the IUPAC name of 4-[1-(dimethylamino)-3-[4-(2-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(3-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[1-(dimethylamino)-3-[4-(2-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(3-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid (CID 158350965) is 4-[1-(dimethylamino)-3-[4-(2-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(3-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-(dimethylamino)-3-[4-(2-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(3-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[1-(dimethylamino)-3-[4-(2-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(3-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid is COc1ccc(-c2ccc(OCC(CN(C)C)OC(=O)CCC(=O)O)cc2)cc1.COc1cccc(-c2ccc(OCC(CN(C)C)OC(=O)CCC(=O)O)cc2)c1.COc1ccccc1-c1ccc(OCC(CN(C)C)OC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[1-(dimethylamino)-3-[4-(2-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(3-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid?
The InChIKey is GSHUDWVXLRWBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H27NO6/c1-23(2)14-20(29-22(26)13-12-21(24)25)15-28-19-10-6-17(7-11-19)16-4-8-18(27-3)9-5-16;1-23(2)14-20(29-22(26)12-11-21(24)25)15-28-18-9-7-16(8-10-18)17-5-4-6-19(13-17)27-3;1-23(2)14-18(29-22(26)13-12-21(24)25)15-28-17-10-8-16(9-11-17)19-6-4-5-7-20(19)27-3/h4-11,20H,12-15H2,1-3H3,(H,24,25);4-10,13,20H,11-12,14-15H2,1-3H3,(H,24,25);4-11,18H,12-15H2,1-3H3,(H,24,25).
What are the key properties of 4-[1-(dimethylamino)-3-[4-(2-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(3-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid?
4-[1-(dimethylamino)-3-[4-(2-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(3-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 1204.38 g/mol, XLogP of 9.24, 33 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(dimethylamino)-3-[4-(2-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(3-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;4-[1-(dimethylamino)-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 158350965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).