2-[[1-[(3,4-dichlorophenyl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]oxymethyl]quinoline;formic acid

C30H29Cl2N3O3 — CID 144717193

IUPAC2-[[1-[(3,4-dichlorophenyl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]oxymethyl]quinoline;formic acid
SMILESCC(C)(C)Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)c(Cl)c1.O=CO
InChIInChI=1S/C29H27Cl2N3O.CH2O2/c1-29(2,3)16-28-33-26-15-22(35-18-21-10-9-20-6-4-5-7-25(20)32-21)11-13-27(26)34(28)17-19-8-12-23(30)24(31)14-19;2-1-3/h4-15H,16-18H2,1-3H3;1H,(H,2,3)
InChIKeyHMEQHYYPPYYCFF-UHFFFAOYSA-N
MW550.49 g/mol
LogP7.81
Rot. Bonds6

About 2-[[1-[(3,4-dichlorophenyl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]oxymethyl]quinoline;formic acid

2-[[1-[(3,4-dichlorophenyl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]oxymethyl]quinoline;formic acid (PubChem CID 144717193) has the molecular formula C30H29Cl2N3O3 and a molecular weight of 550.49 g/mol. Its IUPAC name is 2-[[1-[(3,4-dichlorophenyl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]oxymethyl]quinoline;formic acid.

Molecular Properties

Compound Name2-[[1-[(3,4-dichlorophenyl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]oxymethyl]quinoline;formic acid
PubChem CID144717193
Molecular FormulaC30H29Cl2N3O3
Molecular Weight550.49 g/mol
Exact Mass549.16
IUPAC Name2-[[1-[(3,4-dichlorophenyl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]oxymethyl]quinoline;formic acid
SMILESCC(C)(C)Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)c(Cl)c1.O=CO
InChIInChI=1S/C29H27Cl2N3O.CH2O2/c1-29(2,3)16-28-33-26-15-22(35-18-21-10-9-20-6-4-5-7-25(20)32-21)11-13-27(26)34(28)17-19-8-12-23(30)24(31)14-19;2-1-3/h4-15H,16-18H2,1-3H3;1H,(H,2,3)
InChIKeyHMEQHYYPPYYCFF-UHFFFAOYSA-N
XLogP7.81
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.49
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-[1-[[4-(methylamino)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanal
CID 144717212
3-[1-[[4-(4-aminosulfanylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanal;methanol
CID 144717203
3-[1-[[4-(4-cyanophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid
CID 90415668
3-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid
CID 90414294
2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline
CID 129252792
3-[3-(3,3-dimethyl-4-oxobutyl)-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
CID 87696738
3-[3-tert-butyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
CID 18947537
3-[1-[(4-chlorophenyl)methyl]-3-propoxy-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
CID 68781456
trans-(1R,2R)-2-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid
CID 86281652
3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-4-oxobutyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid
CID 87696816
2-chloro-5-(quinolin-2-ylmethoxy)benzoic acid
CID 110168584
methyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
CID 18947574

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3,4-dichlorophenyl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]oxymethyl]quinoline;formic acid?
The IUPAC name of 2-[[1-[(3,4-dichlorophenyl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]oxymethyl]quinoline;formic acid (CID 144717193) is 2-[[1-[(3,4-dichlorophenyl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]oxymethyl]quinoline;formic acid.
What is the SMILES notation for 2-[[1-[(3,4-dichlorophenyl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]oxymethyl]quinoline;formic acid?
The canonical SMILES for 2-[[1-[(3,4-dichlorophenyl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]oxymethyl]quinoline;formic acid is CC(C)(C)Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)c(Cl)c1.O=CO.
What is the InChIKey of 2-[[1-[(3,4-dichlorophenyl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]oxymethyl]quinoline;formic acid?
The InChIKey is HMEQHYYPPYYCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N3O.CH2O2/c1-29(2,3)16-28-33-26-15-22(35-18-21-10-9-20-6-4-5-7-25(20)32-21)11-13-27(26)34(28)17-19-8-12-23(30)24(31)14-19;2-1-3/h4-15H,16-18H2,1-3H3;1H,(H,2,3).
What are the key properties of 2-[[1-[(3,4-dichlorophenyl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]oxymethyl]quinoline;formic acid?
2-[[1-[(3,4-dichlorophenyl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]oxymethyl]quinoline;formic acid has a molecular weight of 550.49 g/mol, XLogP of 7.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3,4-dichlorophenyl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]oxymethyl]quinoline;formic acid is sourced from PubChem (CID 144717193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).