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

C25H21NO5 — CID 73426603

IUPAC4-[[3-(1-benzofuran-2-yl)-1-(4-methoxyphenyl)-3-oxopropyl]amino]benzoic acid
SMILESCOc1ccc(C(CC(=O)c2cc3ccccc3o2)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H21NO5/c1-30-20-12-8-16(9-13-20)21(26-19-10-6-17(7-11-19)25(28)29)15-22(27)24-14-18-4-2-3-5-23(18)31-24/h2-14,21,26H,15H2,1H3,(H,28,29)
InChIKeyZJWVEOGRBSEPNV-UHFFFAOYSA-N
MW415.45 g/mol
LogP5.57
Rot. Bonds8

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

4-[[3-(1-benzofuran-2-yl)-1-(4-methoxyphenyl)-3-oxopropyl]amino]benzoic acid (PubChem CID 73426603) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is 4-[[3-(1-benzofuran-2-yl)-1-(4-methoxyphenyl)-3-oxopropyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-(1-benzofuran-2-yl)-1-(4-methoxyphenyl)-3-oxopropyl]amino]benzoic acid
PubChem CID73426603
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Name4-[[3-(1-benzofuran-2-yl)-1-(4-methoxyphenyl)-3-oxopropyl]amino]benzoic acid
SMILESCOc1ccc(C(CC(=O)c2cc3ccccc3o2)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H21NO5/c1-30-20-12-8-16(9-13-20)21(26-19-10-6-17(7-11-19)25(28)29)15-22(27)24-14-18-4-2-3-5-23(18)31-24/h2-14,21,26H,15H2,1H3,(H,28,29)
InChIKeyZJWVEOGRBSEPNV-UHFFFAOYSA-N
XLogP5.57
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-benzofuran-2-yl)-1-(4-methoxyphenyl)-3-oxopropyl]amino]benzoic acid?
The IUPAC name of 4-[[3-(1-benzofuran-2-yl)-1-(4-methoxyphenyl)-3-oxopropyl]amino]benzoic acid (CID 73426603) is 4-[[3-(1-benzofuran-2-yl)-1-(4-methoxyphenyl)-3-oxopropyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-(1-benzofuran-2-yl)-1-(4-methoxyphenyl)-3-oxopropyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-(1-benzofuran-2-yl)-1-(4-methoxyphenyl)-3-oxopropyl]amino]benzoic acid is COc1ccc(C(CC(=O)c2cc3ccccc3o2)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[3-(1-benzofuran-2-yl)-1-(4-methoxyphenyl)-3-oxopropyl]amino]benzoic acid?
The InChIKey is ZJWVEOGRBSEPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5/c1-30-20-12-8-16(9-13-20)21(26-19-10-6-17(7-11-19)25(28)29)15-22(27)24-14-18-4-2-3-5-23(18)31-24/h2-14,21,26H,15H2,1H3,(H,28,29).
What are the key properties of 4-[[3-(1-benzofuran-2-yl)-1-(4-methoxyphenyl)-3-oxopropyl]amino]benzoic acid?
4-[[3-(1-benzofuran-2-yl)-1-(4-methoxyphenyl)-3-oxopropyl]amino]benzoic acid has a molecular weight of 415.45 g/mol, XLogP of 5.57, 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-methoxyphenyl)-3-oxopropyl]amino]benzoic acid is sourced from PubChem (CID 73426603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).