4-[3-oxo-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propyl]benzoic acid

C18H19NO4 — CID 75513274

IUPAC4-[3-oxo-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)NC1CCCc2occc21
InChIInChI=1S/C18H19NO4/c20-17(9-6-12-4-7-13(8-5-12)18(21)22)19-15-2-1-3-16-14(15)10-11-23-16/h4-5,7-8,10-11,15H,1-3,6,9H2,(H,19,20)(H,21,22)
InChIKeyLERZNQSTLSHANA-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.10
Rot. Bonds5

About 4-[3-oxo-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propyl]benzoic acid

4-[3-oxo-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propyl]benzoic acid (PubChem CID 75513274) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 4-[3-oxo-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-oxo-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propyl]benzoic acid
PubChem CID75513274
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name4-[3-oxo-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)NC1CCCc2occc21
InChIInChI=1S/C18H19NO4/c20-17(9-6-12-4-7-13(8-5-12)18(21)22)19-15-2-1-3-16-14(15)10-11-23-16/h4-5,7-8,10-11,15H,1-3,6,9H2,(H,19,20)(H,21,22)
InChIKeyLERZNQSTLSHANA-UHFFFAOYSA-N
XLogP3.10
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-3-thiophen-3-ylpropanamide
CID 86923897
2-(butan-2-ylamino)-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide
CID 61273578
1-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]cyclopentane-1-carboxylic acid
CID 60940744
4-(2-phenylethyl)-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)piperazine-1-carboxamide
CID 78857792
2-(4-ethylphenoxy)-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide
CID 86923843
3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propanoic acid
CID 115466058
2-(prop-2-ynylamino)-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide
CID 79287688
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide
CID 78898081
3-(2-chlorophenoxy)-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)propanamide
CID 86930369
4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120672796
2-[1-(aminomethyl)cyclobutyl]-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide
CID 81172884
1-(4-ethylphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 78891853

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propyl]benzoic acid?
The IUPAC name of 4-[3-oxo-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propyl]benzoic acid (CID 75513274) is 4-[3-oxo-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propyl]benzoic acid.
What is the SMILES notation for 4-[3-oxo-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propyl]benzoic acid?
The canonical SMILES for 4-[3-oxo-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propyl]benzoic acid is O=C(CCc1ccc(C(=O)O)cc1)NC1CCCc2occc21.
What is the InChIKey of 4-[3-oxo-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propyl]benzoic acid?
The InChIKey is LERZNQSTLSHANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c20-17(9-6-12-4-7-13(8-5-12)18(21)22)19-15-2-1-3-16-14(15)10-11-23-16/h4-5,7-8,10-11,15H,1-3,6,9H2,(H,19,20)(H,21,22).
What are the key properties of 4-[3-oxo-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propyl]benzoic acid?
4-[3-oxo-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propyl]benzoic acid has a molecular weight of 313.35 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propyl]benzoic acid is sourced from PubChem (CID 75513274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).