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

C24H31NO6 — CID 5160

💊View drug profile → sarpogrelate
IUPAC4-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
SMILESCOc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1
InChIInChI=1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27)
InChIKeyFFYNAVGJSYHHFO-UHFFFAOYSA-N
MW429.51 g/mol
LogP3.20
Rot. Bonds13

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

4-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 5160) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is 4-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
PubChem CID5160
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name4-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
SMILESCOc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1
InChIInChI=1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27)
InChIKeyFFYNAVGJSYHHFO-UHFFFAOYSA-N
XLogP3.20
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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CID 444005
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1-(Dimethylamino)-3-(2-(2-(3-methoxyphenyl)ethyl)phenoxy)-2-propanol
CID 3070706
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N-{2-[2-(2-biphenylyloxy)ethoxy]ethyl}-3-methoxy-1-propanamine oxalate
CID 2923263
[2-(2-Isopropyl-5-methylphenoxy)ethyl]dimethylamine oxalate
CID 2935497
[2-(2-Biphenylyloxy)ethyl]dimethylamine oxalate
CID 2935661
4-[2-(2-Allyl-4-methoxyphenoxy)ethyl]-2,6-dimethylmorpholine oxalate
CID 2935675
{2-[2-(2-Biphenylyloxy)ethoxy]ethyl}dimethylamine oxalate
CID 2936025
4-[1-(Dimethylamino)-3-[2-[2-(3-fluorophenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 3070712

Frequently Asked Questions

What is the IUPAC name of 4-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid (CID 5160) is 4-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid is COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid?
The InChIKey is FFYNAVGJSYHHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27).
What are the key properties of 4-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid?
4-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 429.51 g/mol, XLogP of 3.20, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 5160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).