2-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-oxo-3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]imidazol-1-yl]acetic acid;ethane

C24H29F3N4O3 — CID 142131944

IUPAC2-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-oxo-3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]imidazol-1-yl]acetic acid;ethane
SMILESC=C/C=C\c1c(C)n(CC(=O)O)c(=O)n1Cc1nc2ccccc2n1CCCC(F)(F)F.CC
InChIInChI=1S/C22H23F3N4O3.C2H6/c1-3-4-9-17-15(2)28(14-20(30)31)21(32)29(17)13-19-26-16-8-5-6-10-18(16)27(19)12-7-11-22(23,24)25;1-2/h3-6,8-10H,1,7,11-14H2,2H3,(H,30,31);1-2H3/b9-4-;
InChIKeyANCMBNQJKAAUMT-WONROIIJSA-N
MW478.52 g/mol
LogP5.01
Rot. Bonds9

About 2-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-oxo-3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]imidazol-1-yl]acetic acid;ethane

2-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-oxo-3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]imidazol-1-yl]acetic acid;ethane (PubChem CID 142131944) has the molecular formula C24H29F3N4O3 and a molecular weight of 478.52 g/mol. Its IUPAC name is 2-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-oxo-3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]imidazol-1-yl]acetic acid;ethane.

Molecular Properties

Compound Name2-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-oxo-3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]imidazol-1-yl]acetic acid;ethane
PubChem CID142131944
Molecular FormulaC24H29F3N4O3
Molecular Weight478.52 g/mol
Exact Mass478.22
IUPAC Name2-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-oxo-3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]imidazol-1-yl]acetic acid;ethane
SMILESC=C/C=C\c1c(C)n(CC(=O)O)c(=O)n1Cc1nc2ccccc2n1CCCC(F)(F)F.CC
InChIInChI=1S/C22H23F3N4O3.C2H6/c1-3-4-9-17-15(2)28(14-20(30)31)21(32)29(17)13-19-26-16-8-5-6-10-18(16)27(19)12-7-11-22(23,24)25;1-2/h3-6,8-10H,1,7,11-14H2,2H3,(H,30,31);1-2H3/b9-4-;
InChIKeyANCMBNQJKAAUMT-WONROIIJSA-N
XLogP5.01
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-oxo-3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]imidazol-1-yl]acetic acid;ethane with MolForge

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Related Compounds

1-benzyl-4-methyl-5-[(Z)-2-(methylamino)ethenyl]-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]imidazol-2-one
CID 142101813
2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide
CID 115518301
6-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 15956454
1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(methylsulfanylmethyl)benzimidazol-2-one
CID 23551428
2-(2-methylbenzimidazol-1-yl)acetic acid
CID 75530217
N'-hydroxy-2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanimidamide
CID 115518307
2-amino-2-methyl-5-(2-propylbenzimidazol-1-yl)pentanoic acid
CID 115970980
4-[2-(benzimidazol-1-ylmethyl)benzimidazol-1-yl]butanoic acid
CID 142757356
tert-butyl 1-[[1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridine-3-carboxylate
CID 18334926
2-[2-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzimidazol-1-yl]ethanol
CID 2772843
5-[2-(cyanomethyl)benzimidazol-1-yl]-2,2-dimethylpentanenitrile
CID 65254930
2-[2-(1,1,2,2,2-pentafluoroethyl)benzimidazol-1-yl]acetic acid
CID 43248585

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-oxo-3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]imidazol-1-yl]acetic acid;ethane?
The IUPAC name of 2-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-oxo-3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]imidazol-1-yl]acetic acid;ethane (CID 142131944) is 2-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-oxo-3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]imidazol-1-yl]acetic acid;ethane.
What is the SMILES notation for 2-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-oxo-3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]imidazol-1-yl]acetic acid;ethane?
The canonical SMILES for 2-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-oxo-3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]imidazol-1-yl]acetic acid;ethane is C=C/C=C\c1c(C)n(CC(=O)O)c(=O)n1Cc1nc2ccccc2n1CCCC(F)(F)F.CC.
What is the InChIKey of 2-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-oxo-3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]imidazol-1-yl]acetic acid;ethane?
The InChIKey is ANCMBNQJKAAUMT-WONROIIJSA-N. The full InChI is InChI=1S/C22H23F3N4O3.C2H6/c1-3-4-9-17-15(2)28(14-20(30)31)21(32)29(17)13-19-26-16-8-5-6-10-18(16)27(19)12-7-11-22(23,24)25;1-2/h3-6,8-10H,1,7,11-14H2,2H3,(H,30,31);1-2H3/b9-4-;.
What are the key properties of 2-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-oxo-3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]imidazol-1-yl]acetic acid;ethane?
2-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-oxo-3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]imidazol-1-yl]acetic acid;ethane has a molecular weight of 478.52 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-oxo-3-[[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]imidazol-1-yl]acetic acid;ethane is sourced from PubChem (CID 142131944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).