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

C25H21NO4 — CID 73426604

IUPAC4-[[3-(1-benzofuran-2-yl)-1-(4-methylphenyl)-3-oxopropyl]amino]benzoic acid
SMILESCc1ccc(C(CC(=O)c2cc3ccccc3o2)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H21NO4/c1-16-6-8-17(9-7-16)21(26-20-12-10-18(11-13-20)25(28)29)15-22(27)24-14-19-4-2-3-5-23(19)30-24/h2-14,21,26H,15H2,1H3,(H,28,29)
InChIKeyYPBUCNYHSHBNKM-UHFFFAOYSA-N
MW399.45 g/mol
LogP5.87
Rot. Bonds7

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

4-[[3-(1-benzofuran-2-yl)-1-(4-methylphenyl)-3-oxopropyl]amino]benzoic acid (PubChem CID 73426604) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-[[3-(1-benzofuran-2-yl)-1-(4-methylphenyl)-3-oxopropyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-(1-benzofuran-2-yl)-1-(4-methylphenyl)-3-oxopropyl]amino]benzoic acid
PubChem CID73426604
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name4-[[3-(1-benzofuran-2-yl)-1-(4-methylphenyl)-3-oxopropyl]amino]benzoic acid
SMILESCc1ccc(C(CC(=O)c2cc3ccccc3o2)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H21NO4/c1-16-6-8-17(9-7-16)21(26-20-12-10-18(11-13-20)25(28)29)15-22(27)24-14-19-4-2-3-5-23(19)30-24/h2-14,21,26H,15H2,1H3,(H,28,29)
InChIKeyYPBUCNYHSHBNKM-UHFFFAOYSA-N
XLogP5.87
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[3-(1-benzofuran-2-yl)-1-(4-methylphenyl)-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
N-[4-(1-benzofuran-2-yl)phenyl]-2-(4-methylphenyl)acetamide
CID 153523840
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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-benzofuran-2-yl)-1-(4-methylphenyl)-3-oxopropyl]amino]benzoic acid?
The IUPAC name of 4-[[3-(1-benzofuran-2-yl)-1-(4-methylphenyl)-3-oxopropyl]amino]benzoic acid (CID 73426604) is 4-[[3-(1-benzofuran-2-yl)-1-(4-methylphenyl)-3-oxopropyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-(1-benzofuran-2-yl)-1-(4-methylphenyl)-3-oxopropyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-(1-benzofuran-2-yl)-1-(4-methylphenyl)-3-oxopropyl]amino]benzoic acid is Cc1ccc(C(CC(=O)c2cc3ccccc3o2)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[3-(1-benzofuran-2-yl)-1-(4-methylphenyl)-3-oxopropyl]amino]benzoic acid?
The InChIKey is YPBUCNYHSHBNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4/c1-16-6-8-17(9-7-16)21(26-20-12-10-18(11-13-20)25(28)29)15-22(27)24-14-19-4-2-3-5-23(19)30-24/h2-14,21,26H,15H2,1H3,(H,28,29).
What are the key properties of 4-[[3-(1-benzofuran-2-yl)-1-(4-methylphenyl)-3-oxopropyl]amino]benzoic acid?
4-[[3-(1-benzofuran-2-yl)-1-(4-methylphenyl)-3-oxopropyl]amino]benzoic acid has a molecular weight of 399.45 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-benzofuran-2-yl)-1-(4-methylphenyl)-3-oxopropyl]amino]benzoic acid is sourced from PubChem (CID 73426604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).