3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde;4-(trifluoromethoxy)benzoyl chloride

C81H65ClF6N8O14 — CID 167588375

IUPAC3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde;4-(trifluoromethoxy)benzoyl chloride
SMILESCO.COC(=O)c1ccc(N)c(N)c1.COC(=O)c1ccc2c(c1)nc(-c1cccc3ccccc13)n2C(=O)c1ccc(OC(F)(F)F)cc1.COC(=O)c1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.Nc1ccc(C(=O)O)cc1N.O=C(Cl)c1ccc(OC(F)(F)F)cc1.O=Cc1cccc2ccccc12
InChIInChI=1S/C27H17F3N2O4.C19H14N2O2.C11H8O.C8H4ClF3O2.C8H10N2O2.C7H8N2O2.CH4O/c1-35-26(34)18-11-14-23-22(15-18)31-24(21-8-4-6-16-5-2-3-7-20(16)21)32(23)25(33)17-9-12-19(13-10-17)36-27(28,29)30;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;12-8-10-6-3-5-9-4-1-2-7-11(9)10;9-7(13)5-1-3-6(4-2-5)14-8(10,11)12;1-12-8(11)5-2-3-6(9)7(10)4-5;8-5-2-1-4(7(10)11)3-6(5)9;1-2/h2-15H,1H3;2-11H,1H3,(H,20,21);1-8H;1-4H;2-4H,9-10H2,1H3;1-3H,8-9H2,(H,10,11);2H,1H3
InChIKeyICGCOEWRMZLYEG-UHFFFAOYSA-N
MW1523.89 g/mol
LogP16.81
Rot. Bonds11

About 3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde;4-(trifluoromethoxy)benzoyl chloride

3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde;4-(trifluoromethoxy)benzoyl chloride (PubChem CID 167588375) has the molecular formula C81H65ClF6N8O14 and a molecular weight of 1523.89 g/mol. Its IUPAC name is 3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde;4-(trifluoromethoxy)benzoyl chloride.

Molecular Properties

Compound Name3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde;4-(trifluoromethoxy)benzoyl chloride
PubChem CID167588375
Molecular FormulaC81H65ClF6N8O14
Molecular Weight1523.89 g/mol
Exact Mass1522.42
IUPAC Name3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde;4-(trifluoromethoxy)benzoyl chloride
SMILESCO.COC(=O)c1ccc(N)c(N)c1.COC(=O)c1ccc2c(c1)nc(-c1cccc3ccccc13)n2C(=O)c1ccc(OC(F)(F)F)cc1.COC(=O)c1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.Nc1ccc(C(=O)O)cc1N.O=C(Cl)c1ccc(OC(F)(F)F)cc1.O=Cc1cccc2ccccc12
InChIInChI=1S/C27H17F3N2O4.C19H14N2O2.C11H8O.C8H4ClF3O2.C8H10N2O2.C7H8N2O2.CH4O/c1-35-26(34)18-11-14-23-22(15-18)31-24(21-8-4-6-16-5-2-3-7-20(16)21)32(23)25(33)17-9-12-19(13-10-17)36-27(28,29)30;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;12-8-10-6-3-5-9-4-1-2-7-11(9)10;9-7(13)5-1-3-6(4-2-5)14-8(10,11)12;1-12-8(11)5-2-3-6(9)7(10)4-5;8-5-2-1-4(7(10)11)3-6(5)9;1-2/h2-15H,1H3;2-11H,1H3,(H,20,21);1-8H;1-4H;2-4H,9-10H2,1H3;1-3H,8-9H2,(H,10,11);2H,1H3
InChIKeyICGCOEWRMZLYEG-UHFFFAOYSA-N
XLogP16.81
TPSA356.68 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001523.89
LogP ≤ 516.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde;4-(trifluoromethoxy)benzoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde;4-(trifluoromethoxy)benzoyl chloride?
The IUPAC name of 3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde;4-(trifluoromethoxy)benzoyl chloride (CID 167588375) is 3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde;4-(trifluoromethoxy)benzoyl chloride.
What is the SMILES notation for 3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde;4-(trifluoromethoxy)benzoyl chloride?
The canonical SMILES for 3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde;4-(trifluoromethoxy)benzoyl chloride is CO.COC(=O)c1ccc(N)c(N)c1.COC(=O)c1ccc2c(c1)nc(-c1cccc3ccccc13)n2C(=O)c1ccc(OC(F)(F)F)cc1.COC(=O)c1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.Nc1ccc(C(=O)O)cc1N.O=C(Cl)c1ccc(OC(F)(F)F)cc1.O=Cc1cccc2ccccc12.
What is the InChIKey of 3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde;4-(trifluoromethoxy)benzoyl chloride?
The InChIKey is ICGCOEWRMZLYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F3N2O4.C19H14N2O2.C11H8O.C8H4ClF3O2.C8H10N2O2.C7H8N2O2.CH4O/c1-35-26(34)18-11-14-23-22(15-18)31-24(21-8-4-6-16-5-2-3-7-20(16)21)32(23)25(33)17-9-12-19(13-10-17)36-27(28,29)30;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;12-8-10-6-3-5-9-4-1-2-7-11(9)10;9-7(13)5-1-3-6(4-2-5)14-8(10,11)12;1-12-8(11)5-2-3-6(9)7(10)4-5;8-5-2-1-4(7(10)11)3-6(5)9;1-2/h2-15H,1H3;2-11H,1H3,(H,20,21);1-8H;1-4H;2-4H,9-10H2,1H3;1-3H,8-9H2,(H,10,11);2H,1H3.
What are the key properties of 3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde;4-(trifluoromethoxy)benzoyl chloride?
3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde;4-(trifluoromethoxy)benzoyl chloride has a molecular weight of 1523.89 g/mol, XLogP of 16.81, 11 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethoxy)benzoyl]benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde;4-(trifluoromethoxy)benzoyl chloride is sourced from PubChem (CID 167588375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).