4-[[3-(1-benzofuran-2-yl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]amino]benzoic acid

C26H24N2O4 — CID 73426702

IUPAC4-[[3-(1-benzofuran-2-yl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]amino]benzoic acid
SMILESCN(C)c1ccc(C(CC(=O)c2cc3ccccc3o2)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H24N2O4/c1-28(2)21-13-9-17(10-14-21)22(27-20-11-7-18(8-12-20)26(30)31)16-23(29)25-15-19-5-3-4-6-24(19)32-25/h3-15,22,27H,16H2,1-2H3,(H,30,31)
InChIKeyIQRQIJBAOPJXAM-UHFFFAOYSA-N
MW428.49 g/mol
LogP5.62
Rot. Bonds8

About 4-[[3-(1-benzofuran-2-yl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]amino]benzoic acid

4-[[3-(1-benzofuran-2-yl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]amino]benzoic acid (PubChem CID 73426702) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-[[3-(1-benzofuran-2-yl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-(1-benzofuran-2-yl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]amino]benzoic acid
PubChem CID73426702
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name4-[[3-(1-benzofuran-2-yl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]amino]benzoic acid
SMILESCN(C)c1ccc(C(CC(=O)c2cc3ccccc3o2)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H24N2O4/c1-28(2)21-13-9-17(10-14-21)22(27-20-11-7-18(8-12-20)26(30)31)16-23(29)25-15-19-5-3-4-6-24(19)32-25/h3-15,22,27H,16H2,1-2H3,(H,30,31)
InChIKeyIQRQIJBAOPJXAM-UHFFFAOYSA-N
XLogP5.62
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 4-[[3-(1-benzofuran-2-yl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]amino]benzoic acid with MolForge

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Related Compounds

N-[4-(5-{[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl}furan-2-yl)phenyl]-1-benzofuran-2-carboxamide
CID 44182307
1-(1-Benzofuran-2-yl)-3-[(3-fluorophenyl)amino]propan-1-one
CID 1508394
4-(Benzofuran-2-carboxamido)benzoic acid
CID 704202
1-(1-Benzofuran-2-yl)-3-[(4-fluorophenyl)amino]propan-1-one
CID 1503535
Ethyl 4-(1-benzofuran-2-carbonylamino)benzoate
CID 682457
3-{4-[2-(4-Benzofuran-2-yl-phenylcarbamoyl)-2-(4-tert-butyl-phenyl)-ethyl]-benzoylamino}-propionic acid
CID 9938390
(+/-)-2-(2-(Benzofuran-2-carboxamido)benzamido)-3-phenylpropanoic acid
CID 10048206
3-{4-[2-(4-Benzofuran-2-yl-phenylcarbamoyl)-octyl]-benzoylamino}-propionic acid
CID 44304835
3-{4-[1-(4-Benzofuran-2-yl-phenylcarbamoyl)-heptyloxy]-benzoylamino}-propionic acid
CID 44304993
(E)-but-2-enedioic acid;N-[4-[2-(diethylamino)ethoxy]phenyl]-3-(2-phenylethenyl)-1-benzofuran-2-carboxamide
CID 44523548
(5-Iodo-1-benzofuran-2-yl)-[4-(methylamino)phenyl]methanone
CID 56659709
2-[3-[(4-Methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1-benzofuran-5-carboxylic acid
CID 118561130

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-benzofuran-2-yl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]amino]benzoic acid?
The IUPAC name of 4-[[3-(1-benzofuran-2-yl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]amino]benzoic acid (CID 73426702) is 4-[[3-(1-benzofuran-2-yl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-(1-benzofuran-2-yl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-(1-benzofuran-2-yl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]amino]benzoic acid is CN(C)c1ccc(C(CC(=O)c2cc3ccccc3o2)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[3-(1-benzofuran-2-yl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]amino]benzoic acid?
The InChIKey is IQRQIJBAOPJXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-28(2)21-13-9-17(10-14-21)22(27-20-11-7-18(8-12-20)26(30)31)16-23(29)25-15-19-5-3-4-6-24(19)32-25/h3-15,22,27H,16H2,1-2H3,(H,30,31).
What are the key properties of 4-[[3-(1-benzofuran-2-yl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]amino]benzoic acid?
4-[[3-(1-benzofuran-2-yl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]amino]benzoic acid has a molecular weight of 428.49 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-benzofuran-2-yl)-1-[4-(dimethylamino)phenyl]-3-oxopropyl]amino]benzoic acid is sourced from PubChem (CID 73426702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).