2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetic acid

C28H31F9N2O4 — CID 19072493

IUPAC2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetic acid
SMILESCCCCc1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(COC(C)=O)n1Cc1ccc(C(C(=O)O)C2CCCC2)cc1
InChIInChI=1S/C28H31F9N2O4/c1-3-4-9-21-38-23(25(29,30)26(31,32)27(33,34)28(35,36)37)20(15-43-16(2)40)39(21)14-17-10-12-19(13-11-17)22(24(41)42)18-7-5-6-8-18/h10-13,18,22H,3-9,14-15H2,1-2H3,(H,41,42)
InChIKeyMDJYWNZRISLAIV-UHFFFAOYSA-N
MW630.55 g/mol
LogP7.62
Rot. Bonds13

About 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetic acid

2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetic acid (PubChem CID 19072493) has the molecular formula C28H31F9N2O4 and a molecular weight of 630.55 g/mol. Its IUPAC name is 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetic acid.

Molecular Properties

Compound Name2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetic acid
PubChem CID19072493
Molecular FormulaC28H31F9N2O4
Molecular Weight630.55 g/mol
Exact Mass630.21
IUPAC Name2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetic acid
SMILESCCCCc1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(COC(C)=O)n1Cc1ccc(C(C(=O)O)C2CCCC2)cc1
InChIInChI=1S/C28H31F9N2O4/c1-3-4-9-21-38-23(25(29,30)26(31,32)27(33,34)28(35,36)37)20(15-43-16(2)40)39(21)14-17-10-12-19(13-11-17)22(24(41)42)18-7-5-6-8-18/h10-13,18,22H,3-9,14-15H2,1-2H3,(H,41,42)
InChIKeyMDJYWNZRISLAIV-UHFFFAOYSA-N
XLogP7.62
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.55
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetic acid?
The IUPAC name of 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetic acid (CID 19072493) is 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetic acid.
What is the SMILES notation for 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetic acid?
The canonical SMILES for 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetic acid is CCCCc1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(COC(C)=O)n1Cc1ccc(C(C(=O)O)C2CCCC2)cc1.
What is the InChIKey of 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetic acid?
The InChIKey is MDJYWNZRISLAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F9N2O4/c1-3-4-9-21-38-23(25(29,30)26(31,32)27(33,34)28(35,36)37)20(15-43-16(2)40)39(21)14-17-10-12-19(13-11-17)22(24(41)42)18-7-5-6-8-18/h10-13,18,22H,3-9,14-15H2,1-2H3,(H,41,42).
What are the key properties of 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetic acid?
2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetic acid has a molecular weight of 630.55 g/mol, XLogP of 7.62, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetic acid is sourced from PubChem (CID 19072493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).