2-[1-(4-methoxyphenyl)-4,5-diphenylimidazol-2-yl]sulfanyldecanoic acid

C32H36N2O3S — CID 54339448

IUPAC2-[1-(4-methoxyphenyl)-4,5-diphenylimidazol-2-yl]sulfanyldecanoic acid
SMILESCCCCCCCCC(Sc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C32H36N2O3S/c1-3-4-5-6-7-14-19-28(31(35)36)38-32-33-29(24-15-10-8-11-16-24)30(25-17-12-9-13-18-25)34(32)26-20-22-27(37-2)23-21-26/h8-13,15-18,20-23,28H,3-7,14,19H2,1-2H3,(H,35,36)
InChIKeyTXWWCPDFLWPRII-UHFFFAOYSA-N
MW528.72 g/mol
LogP8.51
Rot. Bonds14

About 2-[1-(4-methoxyphenyl)-4,5-diphenylimidazol-2-yl]sulfanyldecanoic acid

2-[1-(4-methoxyphenyl)-4,5-diphenylimidazol-2-yl]sulfanyldecanoic acid (PubChem CID 54339448) has the molecular formula C32H36N2O3S and a molecular weight of 528.72 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)-4,5-diphenylimidazol-2-yl]sulfanyldecanoic acid.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)-4,5-diphenylimidazol-2-yl]sulfanyldecanoic acid
PubChem CID54339448
Molecular FormulaC32H36N2O3S
Molecular Weight528.72 g/mol
Exact Mass528.24
IUPAC Name2-[1-(4-methoxyphenyl)-4,5-diphenylimidazol-2-yl]sulfanyldecanoic acid
SMILESCCCCCCCCC(Sc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C32H36N2O3S/c1-3-4-5-6-7-14-19-28(31(35)36)38-32-33-29(24-15-10-8-11-16-24)30(25-17-12-9-13-18-25)34(32)26-20-22-27(37-2)23-21-26/h8-13,15-18,20-23,28H,3-7,14,19H2,1-2H3,(H,35,36)
InChIKeyTXWWCPDFLWPRII-UHFFFAOYSA-N
XLogP8.51
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.72
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(1,4,5-triphenylimidazol-2-yl)sulfanylpropanedioate
CID 134066845
(2R)-2-(4-methoxyphenyl)sulfanyloctanoic acid
CID 129386650
N-(4-methoxyphenyl)-2-(1,4,5-triphenylimidazol-2-yl)sulfanylacetamide
CID 3801507
2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]hexanoic acid
CID 45060279
2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N-methylpentanamide
CID 130183558
2-phenylsulfanyltetradecanoic acid
CID 15555175
1-heptyl-5-(4-methoxyphenyl)-4-phenyltriazole
CID 102087796
2-phenylsulfanylheptanoic acid
CID 57359587
2-(4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid
CID 23047903
2-[1-(4-methylphenyl)-4,5-diphenylimidazol-2-yl]sulfanylacetic acid
CID 3472388
2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965
diethyl 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanedioate
CID 3783114

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)-4,5-diphenylimidazol-2-yl]sulfanyldecanoic acid?
The IUPAC name of 2-[1-(4-methoxyphenyl)-4,5-diphenylimidazol-2-yl]sulfanyldecanoic acid (CID 54339448) is 2-[1-(4-methoxyphenyl)-4,5-diphenylimidazol-2-yl]sulfanyldecanoic acid.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)-4,5-diphenylimidazol-2-yl]sulfanyldecanoic acid?
The canonical SMILES for 2-[1-(4-methoxyphenyl)-4,5-diphenylimidazol-2-yl]sulfanyldecanoic acid is CCCCCCCCC(Sc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccc(OC)cc1)C(=O)O.
What is the InChIKey of 2-[1-(4-methoxyphenyl)-4,5-diphenylimidazol-2-yl]sulfanyldecanoic acid?
The InChIKey is TXWWCPDFLWPRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O3S/c1-3-4-5-6-7-14-19-28(31(35)36)38-32-33-29(24-15-10-8-11-16-24)30(25-17-12-9-13-18-25)34(32)26-20-22-27(37-2)23-21-26/h8-13,15-18,20-23,28H,3-7,14,19H2,1-2H3,(H,35,36).
What are the key properties of 2-[1-(4-methoxyphenyl)-4,5-diphenylimidazol-2-yl]sulfanyldecanoic acid?
2-[1-(4-methoxyphenyl)-4,5-diphenylimidazol-2-yl]sulfanyldecanoic acid has a molecular weight of 528.72 g/mol, XLogP of 8.51, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)-4,5-diphenylimidazol-2-yl]sulfanyldecanoic acid is sourced from PubChem (CID 54339448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).