methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylic acid

C45H30F6N2O6 — CID 87305542

IUPACmethyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylic acid
SMILESCOC(=O)c1ccnc(-c2cccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)c1.O=C(O)c1ccnc(-c2cccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)c1
InChIInChI=1S/C23H16F3NO3.C22H14F3NO3/c1-29-22(28)15-8-9-27-20(12-15)18-6-3-7-21-19(18)13-17(30-21)11-14-4-2-5-16(10-14)23(24,25)26;23-22(24,25)15-4-1-3-13(9-15)10-16-12-18-17(5-2-6-20(18)29-16)19-11-14(21(27)28)7-8-26-19/h2-10,12-13H,11H2,1H3;1-9,11-12H,10H2,(H,27,28)
InChIKeyVYKHIBPWWVZNDD-UHFFFAOYSA-N
MW808.73 g/mol
LogP11.69
Rot. Bonds8

About methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylic acid

methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylic acid (PubChem CID 87305542) has the molecular formula C45H30F6N2O6 and a molecular weight of 808.73 g/mol. Its IUPAC name is methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Namemethyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylic acid
PubChem CID87305542
Molecular FormulaC45H30F6N2O6
Molecular Weight808.73 g/mol
Exact Mass808.20
IUPAC Namemethyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylic acid
SMILESCOC(=O)c1ccnc(-c2cccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)c1.O=C(O)c1ccnc(-c2cccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)c1
InChIInChI=1S/C23H16F3NO3.C22H14F3NO3/c1-29-22(28)15-8-9-27-20(12-15)18-6-3-7-21-19(18)13-17(30-21)11-14-4-2-5-16(10-14)23(24,25)26;23-22(24,25)15-4-1-3-13(9-15)10-16-12-18-17(5-2-6-20(18)29-16)19-11-14(21(27)28)7-8-26-19/h2-10,12-13H,11H2,1H3;1-9,11-12H,10H2,(H,27,28)
InChIKeyVYKHIBPWWVZNDD-UHFFFAOYSA-N
XLogP11.69
TPSA115.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.73
LogP ≤ 511.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylic acid (CID 87305542) is methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylic acid is COC(=O)c1ccnc(-c2cccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)c1.O=C(O)c1ccnc(-c2cccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)c1.
What is the InChIKey of methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylic acid?
The InChIKey is VYKHIBPWWVZNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO3.C22H14F3NO3/c1-29-22(28)15-8-9-27-20(12-15)18-6-3-7-21-19(18)13-17(30-21)11-14-4-2-5-16(10-14)23(24,25)26;23-22(24,25)15-4-1-3-13(9-15)10-16-12-18-17(5-2-6-20(18)29-16)19-11-14(21(27)28)7-8-26-19/h2-10,12-13H,11H2,1H3;1-9,11-12H,10H2,(H,27,28).
What are the key properties of methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylic acid?
methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylic acid has a molecular weight of 808.73 g/mol, XLogP of 11.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 87305542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).