3-[4-[3-(4-propoxyphenyl)propanoylamino]phenyl]propanoic acid

C21H25NO4 — CID 119252286

IUPAC3-[4-[3-(4-propoxyphenyl)propanoylamino]phenyl]propanoic acid
SMILESCCCOc1ccc(CCC(=O)Nc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C21H25NO4/c1-2-15-26-19-11-5-17(6-12-19)7-13-20(23)22-18-9-3-16(4-10-18)8-14-21(24)25/h3-6,9-12H,2,7-8,13-15H2,1H3,(H,22,23)(H,24,25)
InChIKeyQTOBHICASYKBKU-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.06
Rot. Bonds10

About 3-[4-[3-(4-propoxyphenyl)propanoylamino]phenyl]propanoic acid

3-[4-[3-(4-propoxyphenyl)propanoylamino]phenyl]propanoic acid (PubChem CID 119252286) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 3-[4-[3-(4-propoxyphenyl)propanoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(4-propoxyphenyl)propanoylamino]phenyl]propanoic acid
PubChem CID119252286
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name3-[4-[3-(4-propoxyphenyl)propanoylamino]phenyl]propanoic acid
SMILESCCCOc1ccc(CCC(=O)Nc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C21H25NO4/c1-2-15-26-19-11-5-17(6-12-19)7-13-20(23)22-18-9-3-16(4-10-18)8-14-21(24)25/h3-6,9-12H,2,7-8,13-15H2,1H3,(H,22,23)(H,24,25)
InChIKeyQTOBHICASYKBKU-UHFFFAOYSA-N
XLogP4.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-chloro-N-(4-propoxyphenyl)propanamide
CID 62329515
4-oxo-4-[(4-propoxyphenyl)carbamoylamino]butanoic acid
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N-(4-butylphenyl)-3-(4-ethylphenoxy)propanamide
CID 108795729
3-(4-fluorophenoxy)-N-(4-propylphenyl)propanamide
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CID 81370098
5-(4-hexoxyanilino)-5-oxopentanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-propoxyphenyl)propanoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-(4-propoxyphenyl)propanoylamino]phenyl]propanoic acid (CID 119252286) is 3-[4-[3-(4-propoxyphenyl)propanoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(4-propoxyphenyl)propanoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-(4-propoxyphenyl)propanoylamino]phenyl]propanoic acid is CCCOc1ccc(CCC(=O)Nc2ccc(CCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[3-(4-propoxyphenyl)propanoylamino]phenyl]propanoic acid?
The InChIKey is QTOBHICASYKBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-2-15-26-19-11-5-17(6-12-19)7-13-20(23)22-18-9-3-16(4-10-18)8-14-21(24)25/h3-6,9-12H,2,7-8,13-15H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-[4-[3-(4-propoxyphenyl)propanoylamino]phenyl]propanoic acid?
3-[4-[3-(4-propoxyphenyl)propanoylamino]phenyl]propanoic acid has a molecular weight of 355.43 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-propoxyphenyl)propanoylamino]phenyl]propanoic acid is sourced from PubChem (CID 119252286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).