2-(4-methoxy-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)propanoic acid

C21H25NO3 — CID 83953350

IUPAC2-(4-methoxy-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)propanoic acid
SMILESCOc1ccc(C(Cc2ccc(N3CCCC3)cc2)C(=O)O)cc1C
InChIInChI=1S/C21H25NO3/c1-15-13-17(7-10-20(15)25-2)19(21(23)24)14-16-5-8-18(9-6-16)22-11-3-4-12-22/h5-10,13,19H,3-4,11-12,14H2,1-2H3,(H,23,24)
InChIKeyQXCKFLIHXCOECD-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.01
Rot. Bonds6

About 2-(4-methoxy-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)propanoic acid

2-(4-methoxy-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)propanoic acid (PubChem CID 83953350) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-(4-methoxy-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-methoxy-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)propanoic acid
PubChem CID83953350
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name2-(4-methoxy-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)propanoic acid
SMILESCOc1ccc(C(Cc2ccc(N3CCCC3)cc2)C(=O)O)cc1C
InChIInChI=1S/C21H25NO3/c1-15-13-17(7-10-20(15)25-2)19(21(23)24)14-16-5-8-18(9-6-16)22-11-3-4-12-22/h5-10,13,19H,3-4,11-12,14H2,1-2H3,(H,23,24)
InChIKeyQXCKFLIHXCOECD-UHFFFAOYSA-N
XLogP4.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[2-carboxy-2-(4-methoxy-3-methylphenyl)ethyl]benzoic acid
CID 83955750
2-(4-methoxy-3-methylphenyl)-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 83951802
3-(3,4-dichlorophenyl)-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 83955360
2-(4-hydroxyphenyl)-3-(4-piperidin-1-ylphenyl)propanoic acid
CID 83953409
2-phenyl-3-(4-piperidin-1-ylphenyl)propanoic acid
CID 82160408
2-(3,4-dimethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
CID 82160556
3-amino-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 22339839
2-(4-methoxy-3-methylphenyl)-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 83952179
2-(3-chloro-4-methoxyphenyl)-3-(4-chlorophenyl)propanoic acid
CID 82139353
2-(4-pyrrolidin-1-ylphenyl)butanoic acid
CID 19599631
3-(4-ethoxyphenyl)-2-(3-methyl-4-propoxyphenyl)propanoic acid
CID 83950412
2-(2-methoxy-5-pyrrolidin-1-ylphenyl)propanoic acid
CID 117376272

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)propanoic acid?
The IUPAC name of 2-(4-methoxy-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)propanoic acid (CID 83953350) is 2-(4-methoxy-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)propanoic acid.
What is the SMILES notation for 2-(4-methoxy-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)propanoic acid?
The canonical SMILES for 2-(4-methoxy-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)propanoic acid is COc1ccc(C(Cc2ccc(N3CCCC3)cc2)C(=O)O)cc1C.
What is the InChIKey of 2-(4-methoxy-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)propanoic acid?
The InChIKey is QXCKFLIHXCOECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-15-13-17(7-10-20(15)25-2)19(21(23)24)14-16-5-8-18(9-6-16)22-11-3-4-12-22/h5-10,13,19H,3-4,11-12,14H2,1-2H3,(H,23,24).
What are the key properties of 2-(4-methoxy-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)propanoic acid?
2-(4-methoxy-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)propanoic acid has a molecular weight of 339.44 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)propanoic acid is sourced from PubChem (CID 83953350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).