1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C21H18Cl2N2O2 — CID 174987676

IUPAC1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C=C(Cl)Cl)C1(C(=O)O)c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H18Cl2N2O2/c1-20(2)16(11-17(22)23)21(20,19(26)27)13-9-7-12(8-10-13)18-24-14-5-3-4-6-15(14)25-18/h3-11,16H,1-2H3,(H,24,25)(H,26,27)
InChIKeyWTBTYMDICQMDBL-UHFFFAOYSA-N
MW401.29 g/mol
LogP5.53
Rot. Bonds4

About 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 174987676) has the molecular formula C21H18Cl2N2O2 and a molecular weight of 401.29 g/mol. Its IUPAC name is 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID174987676
Molecular FormulaC21H18Cl2N2O2
Molecular Weight401.29 g/mol
Exact Mass400.07
IUPAC Name1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C=C(Cl)Cl)C1(C(=O)O)c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H18Cl2N2O2/c1-20(2)16(11-17(22)23)21(20,19(26)27)13-9-7-12(8-10-13)18-24-14-5-3-4-6-15(14)25-18/h3-11,16H,1-2H3,(H,24,25)(H,26,27)
InChIKeyWTBTYMDICQMDBL-UHFFFAOYSA-N
XLogP5.53
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.29
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-[4-(1H-benzimidazol-2-yl)phenyl]cyclopropane-1-carboxylic acid
CID 167313683
2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 12522580
azane;2-phenyl-1H-benzimidazole
CID 172858780
2-phenyl-1H-benzimidazole;hydrobromide
CID 160835464
2-phenyl-1H-benzimidazole;zinc
CID 174639851
4-(1H-benzimidazol-2-yl)benzamide
CID 56736972
2-phenyl-1H-benzimidazole;zirconium(4+);tetrachloride
CID 173061121
benzene-1,4-dicarboxamide;2-phenyl-1H-benzimidazole
CID 67481934
3-[4-(1H-benzimidazol-2-yl)phenyl]propanoic acid
CID 122561896
trans-(1S,2S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 40820911
2-[4-[3,5-bis[4-(1H-benzimidazol-2-yl)phenyl]phenyl]phenyl]-1H-benzimidazole
CID 102200427
(E)-4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobut-2-enoic acid
CID 6032890

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 174987676) is 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C=C(Cl)Cl)C1(C(=O)O)c1ccc(-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is WTBTYMDICQMDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O2/c1-20(2)16(11-17(22)23)21(20,19(26)27)13-9-7-12(8-10-13)18-24-14-5-3-4-6-15(14)25-18/h3-11,16H,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 401.29 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 174987676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).