3-[4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-formyl-2-propan-2-ylimidazol-4-yl]sulfanylphenyl]propanoic acid

C24H23ClN2O5S — CID 19609106

IUPAC3-[4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-formyl-2-propan-2-ylimidazol-4-yl]sulfanylphenyl]propanoic acid
SMILESCC(C)c1nc(Sc2ccc(CCC(=O)O)cc2)c(C=O)n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C24H23ClN2O5S/c1-14(2)23-26-24(33-17-6-3-15(4-7-17)5-8-22(29)30)19(12-28)27(23)11-16-9-20-21(10-18(16)25)32-13-31-20/h3-4,6-7,9-10,12,14H,5,8,11,13H2,1-2H3,(H,29,30)
InChIKeyJXHCWJNMWBJDEU-UHFFFAOYSA-N
MW486.98 g/mol
LogP5.42
Rot. Bonds9

About 3-[4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-formyl-2-propan-2-ylimidazol-4-yl]sulfanylphenyl]propanoic acid

3-[4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-formyl-2-propan-2-ylimidazol-4-yl]sulfanylphenyl]propanoic acid (PubChem CID 19609106) has the molecular formula C24H23ClN2O5S and a molecular weight of 486.98 g/mol. Its IUPAC name is 3-[4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-formyl-2-propan-2-ylimidazol-4-yl]sulfanylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-formyl-2-propan-2-ylimidazol-4-yl]sulfanylphenyl]propanoic acid
PubChem CID19609106
Molecular FormulaC24H23ClN2O5S
Molecular Weight486.98 g/mol
Exact Mass486.10
IUPAC Name3-[4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-formyl-2-propan-2-ylimidazol-4-yl]sulfanylphenyl]propanoic acid
SMILESCC(C)c1nc(Sc2ccc(CCC(=O)O)cc2)c(C=O)n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C24H23ClN2O5S/c1-14(2)23-26-24(33-17-6-3-15(4-7-17)5-8-22(29)30)19(12-28)27(23)11-16-9-20-21(10-18(16)25)32-13-31-20/h3-4,6-7,9-10,12,14H,5,8,11,13H2,1-2H3,(H,29,30)
InChIKeyJXHCWJNMWBJDEU-UHFFFAOYSA-N
XLogP5.42
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.98
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-formyl-2-propan-2-ylimidazol-4-yl]sulfanylphenyl]propanoic acid?
The IUPAC name of 3-[4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-formyl-2-propan-2-ylimidazol-4-yl]sulfanylphenyl]propanoic acid (CID 19609106) is 3-[4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-formyl-2-propan-2-ylimidazol-4-yl]sulfanylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-formyl-2-propan-2-ylimidazol-4-yl]sulfanylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-formyl-2-propan-2-ylimidazol-4-yl]sulfanylphenyl]propanoic acid is CC(C)c1nc(Sc2ccc(CCC(=O)O)cc2)c(C=O)n1Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 3-[4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-formyl-2-propan-2-ylimidazol-4-yl]sulfanylphenyl]propanoic acid?
The InChIKey is JXHCWJNMWBJDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O5S/c1-14(2)23-26-24(33-17-6-3-15(4-7-17)5-8-22(29)30)19(12-28)27(23)11-16-9-20-21(10-18(16)25)32-13-31-20/h3-4,6-7,9-10,12,14H,5,8,11,13H2,1-2H3,(H,29,30).
What are the key properties of 3-[4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-formyl-2-propan-2-ylimidazol-4-yl]sulfanylphenyl]propanoic acid?
3-[4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-formyl-2-propan-2-ylimidazol-4-yl]sulfanylphenyl]propanoic acid has a molecular weight of 486.98 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-formyl-2-propan-2-ylimidazol-4-yl]sulfanylphenyl]propanoic acid is sourced from PubChem (CID 19609106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).