4-[(2-acetyl-7-methoxy-1-benzofuran-4-yl)-(pyridin-3-ylmethyl)amino]benzoic acid

C24H20N2O5 — CID 10364586

IUPAC4-[(2-acetyl-7-methoxy-1-benzofuran-4-yl)-(pyridin-3-ylmethyl)amino]benzoic acid
SMILESCOc1ccc(N(Cc2cccnc2)c2ccc(C(=O)O)cc2)c2cc(C(C)=O)oc12
InChIInChI=1S/C24H20N2O5/c1-15(27)22-12-19-20(9-10-21(30-2)23(19)31-22)26(14-16-4-3-11-25-13-16)18-7-5-17(6-8-18)24(28)29/h3-13H,14H2,1-2H3,(H,28,29)
InChIKeyWLUXUSLDMCJMAY-UHFFFAOYSA-N
MW416.43 g/mol
LogP5.08
Rot. Bonds7

About 4-[(2-acetyl-7-methoxy-1-benzofuran-4-yl)-(pyridin-3-ylmethyl)amino]benzoic acid

4-[(2-acetyl-7-methoxy-1-benzofuran-4-yl)-(pyridin-3-ylmethyl)amino]benzoic acid (PubChem CID 10364586) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is 4-[(2-acetyl-7-methoxy-1-benzofuran-4-yl)-(pyridin-3-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2-acetyl-7-methoxy-1-benzofuran-4-yl)-(pyridin-3-ylmethyl)amino]benzoic acid
PubChem CID10364586
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name4-[(2-acetyl-7-methoxy-1-benzofuran-4-yl)-(pyridin-3-ylmethyl)amino]benzoic acid
SMILESCOc1ccc(N(Cc2cccnc2)c2ccc(C(=O)O)cc2)c2cc(C(C)=O)oc12
InChIInChI=1S/C24H20N2O5/c1-15(27)22-12-19-20(9-10-21(30-2)23(19)31-22)26(14-16-4-3-11-25-13-16)18-7-5-17(6-8-18)24(28)29/h3-13H,14H2,1-2H3,(H,28,29)
InChIKeyWLUXUSLDMCJMAY-UHFFFAOYSA-N
XLogP5.08
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(2-acetyl-7-methoxy-1-benzofuran-4-yl)-(pyridin-3-ylmethyl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-ethoxy-3-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59179014
4-[3-(difluoromethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59178994
4-[3-(cyclopropylmethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 10158101
2-methoxy-N-phenyl-N-(pyridin-3-ylmethyl)aniline
CID 142170864
4-[methyl(pyridin-3-ylmethyl)amino]benzoic acid
CID 43563540
3-[[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]-(pyridin-3-ylmethyl)amino]benzonitrile
CID 10388573
3-[2-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68951266
3-[4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid;4-[4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68523854
3-[3,4-dimethoxy-N-(2-pyridin-3-ylethyl)anilino]benzoic acid
CID 68522894
4-[3-ethoxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 59179003
1-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone;1-[4-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone
CID 162260289
tert-butyl 4-[3-cyclohexyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91138588

Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetyl-7-methoxy-1-benzofuran-4-yl)-(pyridin-3-ylmethyl)amino]benzoic acid?
The IUPAC name of 4-[(2-acetyl-7-methoxy-1-benzofuran-4-yl)-(pyridin-3-ylmethyl)amino]benzoic acid (CID 10364586) is 4-[(2-acetyl-7-methoxy-1-benzofuran-4-yl)-(pyridin-3-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 4-[(2-acetyl-7-methoxy-1-benzofuran-4-yl)-(pyridin-3-ylmethyl)amino]benzoic acid?
The canonical SMILES for 4-[(2-acetyl-7-methoxy-1-benzofuran-4-yl)-(pyridin-3-ylmethyl)amino]benzoic acid is COc1ccc(N(Cc2cccnc2)c2ccc(C(=O)O)cc2)c2cc(C(C)=O)oc12.
What is the InChIKey of 4-[(2-acetyl-7-methoxy-1-benzofuran-4-yl)-(pyridin-3-ylmethyl)amino]benzoic acid?
The InChIKey is WLUXUSLDMCJMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5/c1-15(27)22-12-19-20(9-10-21(30-2)23(19)31-22)26(14-16-4-3-11-25-13-16)18-7-5-17(6-8-18)24(28)29/h3-13H,14H2,1-2H3,(H,28,29).
What are the key properties of 4-[(2-acetyl-7-methoxy-1-benzofuran-4-yl)-(pyridin-3-ylmethyl)amino]benzoic acid?
4-[(2-acetyl-7-methoxy-1-benzofuran-4-yl)-(pyridin-3-ylmethyl)amino]benzoic acid has a molecular weight of 416.43 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-acetyl-7-methoxy-1-benzofuran-4-yl)-(pyridin-3-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 10364586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).