2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethylamino]-5-phenyl-1-benzofuran-3-carboxylic acid

C30H25FN2O3 — CID 123970193

IUPAC2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethylamino]-5-phenyl-1-benzofuran-3-carboxylic acid
SMILESCN(CCNc1cc2oc(-c3ccc(F)cc3)c(C(=O)O)c2cc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C30H25FN2O3/c1-33(23-10-6-3-7-11-23)17-16-32-26-19-27-25(18-24(26)20-8-4-2-5-9-20)28(30(34)35)29(36-27)21-12-14-22(31)15-13-21/h2-15,18-19,32H,16-17H2,1H3,(H,34,35)
InChIKeyPJOBAZIADQMZLK-UHFFFAOYSA-N
MW480.54 g/mol
LogP7.15
Rot. Bonds8

About 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethylamino]-5-phenyl-1-benzofuran-3-carboxylic acid

2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethylamino]-5-phenyl-1-benzofuran-3-carboxylic acid (PubChem CID 123970193) has the molecular formula C30H25FN2O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethylamino]-5-phenyl-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethylamino]-5-phenyl-1-benzofuran-3-carboxylic acid
PubChem CID123970193
Molecular FormulaC30H25FN2O3
Molecular Weight480.54 g/mol
Exact Mass480.18
IUPAC Name2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethylamino]-5-phenyl-1-benzofuran-3-carboxylic acid
SMILESCN(CCNc1cc2oc(-c3ccc(F)cc3)c(C(=O)O)c2cc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C30H25FN2O3/c1-33(23-10-6-3-7-11-23)17-16-32-26-19-27-25(18-24(26)20-8-4-2-5-9-20)28(30(34)35)29(36-27)21-12-14-22(31)15-13-21/h2-15,18-19,32H,16-17H2,1H3,(H,34,35)
InChIKeyPJOBAZIADQMZLK-UHFFFAOYSA-N
XLogP7.15
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-N-methoxy-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53377980
ethyl 6-[[2-[ethyl(methyl)amino]acetyl]amino]-2-(4-fluorophenyl)-5-phenyl-1-benzofuran-3-carboxylate
CID 123364272
ethyl 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxylate
CID 67394191
2-(4-fluorophenyl)-N-methyl-6-[(1-methylsulfonyl-1-phenylethyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 71140049
methyl 3-[2-(4-fluorophenyl)-6-(3-fluoropropylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
CID 122503575
2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 154212021
6-(carbamoylamino)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773577
5-fluoro-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773376
6-acetyl-5-ethyl-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773369
6-(4-cyanobutylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide
CID 71140160
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(propyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378086
2-(4-fluorophenyl)-5-methyl-7,8-dihydrofuro[3,2-g]quinoline-3-carboxylic acid
CID 121481080

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethylamino]-5-phenyl-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethylamino]-5-phenyl-1-benzofuran-3-carboxylic acid (CID 123970193) is 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethylamino]-5-phenyl-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethylamino]-5-phenyl-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethylamino]-5-phenyl-1-benzofuran-3-carboxylic acid is CN(CCNc1cc2oc(-c3ccc(F)cc3)c(C(=O)O)c2cc1-c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethylamino]-5-phenyl-1-benzofuran-3-carboxylic acid?
The InChIKey is PJOBAZIADQMZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN2O3/c1-33(23-10-6-3-7-11-23)17-16-32-26-19-27-25(18-24(26)20-8-4-2-5-9-20)28(30(34)35)29(36-27)21-12-14-22(31)15-13-21/h2-15,18-19,32H,16-17H2,1H3,(H,34,35).
What are the key properties of 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethylamino]-5-phenyl-1-benzofuran-3-carboxylic acid?
2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethylamino]-5-phenyl-1-benzofuran-3-carboxylic acid has a molecular weight of 480.54 g/mol, XLogP of 7.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethylamino]-5-phenyl-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 123970193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).