methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;4-(trifluoromethoxy)benzoyl chloride

C54H35ClF6N4O8 — CID 167541485

IUPACmethyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;4-(trifluoromethoxy)benzoyl chloride
SMILESCOC(=O)c1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.COC(=O)c1ccc2nc(-c3cccc4ccccc34)n(C(=O)c3ccc(OC(F)(F)F)cc3)c2c1.O=C(Cl)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H17F3N2O4.C19H14N2O2.C8H4ClF3O2/c1-35-26(34)18-11-14-22-23(15-18)32(25(33)17-9-12-19(13-10-17)36-27(28,29)30)24(31-22)21-8-4-6-16-5-2-3-7-20(16)21;1-23-19(22)13-9-10-16-17(11-13)21-18(20-16)15-8-4-6-12-5-2-3-7-14(12)15;9-7(13)5-1-3-6(4-2-5)14-8(10,11)12/h2-15H,1H3;2-11H,1H3,(H,20,21);1-4H
InChIKeyBGEKSIYQDFOTTN-UHFFFAOYSA-N
MW1017.33 g/mol
LogP13.36
Rot. Bonds8

About methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;4-(trifluoromethoxy)benzoyl chloride

methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;4-(trifluoromethoxy)benzoyl chloride (PubChem CID 167541485) has the molecular formula C54H35ClF6N4O8 and a molecular weight of 1017.33 g/mol. Its IUPAC name is methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;4-(trifluoromethoxy)benzoyl chloride.

Molecular Properties

Compound Namemethyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;4-(trifluoromethoxy)benzoyl chloride
PubChem CID167541485
Molecular FormulaC54H35ClF6N4O8
Molecular Weight1017.33 g/mol
Exact Mass1016.20
IUPAC Namemethyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;4-(trifluoromethoxy)benzoyl chloride
SMILESCOC(=O)c1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.COC(=O)c1ccc2nc(-c3cccc4ccccc34)n(C(=O)c3ccc(OC(F)(F)F)cc3)c2c1.O=C(Cl)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H17F3N2O4.C19H14N2O2.C8H4ClF3O2/c1-35-26(34)18-11-14-22-23(15-18)32(25(33)17-9-12-19(13-10-17)36-27(28,29)30)24(31-22)21-8-4-6-16-5-2-3-7-20(16)21;1-23-19(22)13-9-10-16-17(11-13)21-18(20-16)15-8-4-6-12-5-2-3-7-14(12)15;9-7(13)5-1-3-6(4-2-5)14-8(10,11)12/h2-15H,1H3;2-11H,1H3,(H,20,21);1-4H
InChIKeyBGEKSIYQDFOTTN-UHFFFAOYSA-N
XLogP13.36
TPSA151.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.33
LogP ≤ 513.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;4-(trifluoromethoxy)benzoyl chloride?
The IUPAC name of methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;4-(trifluoromethoxy)benzoyl chloride (CID 167541485) is methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;4-(trifluoromethoxy)benzoyl chloride.
What is the SMILES notation for methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;4-(trifluoromethoxy)benzoyl chloride?
The canonical SMILES for methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;4-(trifluoromethoxy)benzoyl chloride is COC(=O)c1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.COC(=O)c1ccc2nc(-c3cccc4ccccc34)n(C(=O)c3ccc(OC(F)(F)F)cc3)c2c1.O=C(Cl)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;4-(trifluoromethoxy)benzoyl chloride?
The InChIKey is BGEKSIYQDFOTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F3N2O4.C19H14N2O2.C8H4ClF3O2/c1-35-26(34)18-11-14-22-23(15-18)32(25(33)17-9-12-19(13-10-17)36-27(28,29)30)24(31-22)21-8-4-6-16-5-2-3-7-20(16)21;1-23-19(22)13-9-10-16-17(11-13)21-18(20-16)15-8-4-6-12-5-2-3-7-14(12)15;9-7(13)5-1-3-6(4-2-5)14-8(10,11)12/h2-15H,1H3;2-11H,1H3,(H,20,21);1-4H.
What are the key properties of methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;4-(trifluoromethoxy)benzoyl chloride?
methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;4-(trifluoromethoxy)benzoyl chloride has a molecular weight of 1017.33 g/mol, XLogP of 13.36, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;4-(trifluoromethoxy)benzoyl chloride is sourced from PubChem (CID 167541485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).