3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid

C36H35N3O5 — CID 67534295

IUPAC3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid
SMILESCOCn1c(-c2ccccc2)nc(C)c1CCOc1ccc(C(CC(=O)O)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C36H35N3O5/c1-25-33(39(24-43-2)36(37-25)28-13-7-4-8-14-28)21-22-44-29-19-17-26(18-20-29)32(23-34(40)41)38-31-16-10-9-15-30(31)35(42)27-11-5-3-6-12-27/h3-20,32,38H,21-24H2,1-2H3,(H,40,41)
InChIKeyNXWMIXAOPOKZJT-UHFFFAOYSA-N
MW589.69 g/mol
LogP6.94
Rot. Bonds14

About 3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid

3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 67534295) has the molecular formula C36H35N3O5 and a molecular weight of 589.69 g/mol. Its IUPAC name is 3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid
PubChem CID67534295
Molecular FormulaC36H35N3O5
Molecular Weight589.69 g/mol
Exact Mass589.26
IUPAC Name3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid
SMILESCOCn1c(-c2ccccc2)nc(C)c1CCOc1ccc(C(CC(=O)O)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C36H35N3O5/c1-25-33(39(24-43-2)36(37-25)28-13-7-4-8-14-28)21-22-44-29-19-17-26(18-20-29)32(23-34(40)41)38-31-16-10-9-15-30(31)35(42)27-11-5-3-6-12-27/h3-20,32,38H,21-24H2,1-2H3,(H,40,41)
InChIKeyNXWMIXAOPOKZJT-UHFFFAOYSA-N
XLogP6.94
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid (CID 67534295) is 3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid is COCn1c(-c2ccccc2)nc(C)c1CCOc1ccc(C(CC(=O)O)Nc2ccccc2C(=O)c2ccccc2)cc1.
What is the InChIKey of 3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is NXWMIXAOPOKZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O5/c1-25-33(39(24-43-2)36(37-25)28-13-7-4-8-14-28)21-22-44-29-19-17-26(18-20-29)32(23-34(40)41)38-31-16-10-9-15-30(31)35(42)27-11-5-3-6-12-27/h3-20,32,38H,21-24H2,1-2H3,(H,40,41).
What are the key properties of 3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid?
3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 589.69 g/mol, XLogP of 6.94, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 67534295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).