7-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]heptanoic acid

C16H20BrNO4 — CID 120524046

IUPAC7-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)C1COc2ccc(Br)cc21
InChIInChI=1S/C16H20BrNO4/c17-11-6-7-14-12(9-11)13(10-22-14)16(21)18-8-4-2-1-3-5-15(19)20/h6-7,9,13H,1-5,8,10H2,(H,18,21)(H,19,20)
InChIKeyNGAXTXFOVYLXLJ-UHFFFAOYSA-N
MW370.24 g/mol
LogP3.08
Rot. Bonds8

About 7-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]heptanoic acid

7-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]heptanoic acid (PubChem CID 120524046) has the molecular formula C16H20BrNO4 and a molecular weight of 370.24 g/mol. Its IUPAC name is 7-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]heptanoic acid
PubChem CID120524046
Molecular FormulaC16H20BrNO4
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Name7-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)C1COc2ccc(Br)cc21
InChIInChI=1S/C16H20BrNO4/c17-11-6-7-14-12(9-11)13(10-22-14)16(21)18-8-4-2-1-3-5-15(19)20/h6-7,9,13H,1-5,8,10H2,(H,18,21)(H,19,20)
InChIKeyNGAXTXFOVYLXLJ-UHFFFAOYSA-N
XLogP3.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]butanoic acid
CID 120513418
(3S)-5-bromo-N-[2-[(S)-methylsulfinyl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 97245943
2-[2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]phenyl]acetic acid
CID 167786782
1-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 120530483
2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methylpentanoic acid
CID 120516067
6-(3,4-dihydro-2H-chromene-3-carbonylamino)hexanoic acid
CID 43241983
7-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]heptanoic acid
CID 119227195
2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methoxybutanoic acid
CID 120702310
7-[(5-bromo-2-chlorobenzoyl)amino]heptanoic acid
CID 43240050
6-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]hexanoic acid
CID 119220106
7-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]heptanoic acid
CID 119227407
6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]hexanoic acid
CID 119219981

Frequently Asked Questions

What is the IUPAC name of 7-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]heptanoic acid?
The IUPAC name of 7-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]heptanoic acid (CID 120524046) is 7-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]heptanoic acid.
What is the SMILES notation for 7-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]heptanoic acid?
The canonical SMILES for 7-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]heptanoic acid is O=C(O)CCCCCCNC(=O)C1COc2ccc(Br)cc21.
What is the InChIKey of 7-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]heptanoic acid?
The InChIKey is NGAXTXFOVYLXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO4/c17-11-6-7-14-12(9-11)13(10-22-14)16(21)18-8-4-2-1-3-5-15(19)20/h6-7,9,13H,1-5,8,10H2,(H,18,21)(H,19,20).
What are the key properties of 7-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]heptanoic acid?
7-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]heptanoic acid has a molecular weight of 370.24 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]heptanoic acid is sourced from PubChem (CID 120524046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).