3-(5-amino-5-oxopentoxy)-5-fluorobenzoic acid

C12H14FNO4 — CID 114281657

IUPAC3-(5-amino-5-oxopentoxy)-5-fluorobenzoic acid
SMILESNC(=O)CCCCOc1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C12H14FNO4/c13-9-5-8(12(16)17)6-10(7-9)18-4-2-1-3-11(14)15/h5-7H,1-4H2,(H2,14,15)(H,16,17)
InChIKeyQPZUOLWOQZTWIE-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.56
Rot. Bonds7

About 3-(5-amino-5-oxopentoxy)-5-fluorobenzoic acid

3-(5-amino-5-oxopentoxy)-5-fluorobenzoic acid (PubChem CID 114281657) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3-(5-amino-5-oxopentoxy)-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-(5-amino-5-oxopentoxy)-5-fluorobenzoic acid
PubChem CID114281657
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name3-(5-amino-5-oxopentoxy)-5-fluorobenzoic acid
SMILESNC(=O)CCCCOc1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C12H14FNO4/c13-9-5-8(12(16)17)6-10(7-9)18-4-2-1-3-11(14)15/h5-7H,1-4H2,(H2,14,15)(H,16,17)
InChIKeyQPZUOLWOQZTWIE-UHFFFAOYSA-N
XLogP1.56
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.56
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

3-fluoro-5-propoxybenzoic acid
CID 91636267
4-(11-amino-11-oxoundecoxy)benzoic acid
CID 141366511
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CID 130796858
3-fluoro-5-phenylmethoxybenzoic acid
CID 18971714
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
5-[6-(4-aminophenoxy)hexoxy]benzene-1,3-dicarboxylic acid
CID 102321827
ethane;3-fluoro-5-phenylmethoxybenzoic acid
CID 144722944
4-(4-fluorophenoxy)butanamide
CID 43244704
2,2,2-trifluoro-1-(3-fluoro-5-propoxyphenyl)ethanone
CID 91657905
benzene-1,3,5-tricarboxylic acid;tris(hexanamide)
CID 67992130
3-fluoro-5-phenylmethoxybenzamide
CID 155798135
4-[2-(3-bromo-5-fluorophenoxy)ethoxy]benzoic acid
CID 81313770

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-5-oxopentoxy)-5-fluorobenzoic acid?
The IUPAC name of 3-(5-amino-5-oxopentoxy)-5-fluorobenzoic acid (CID 114281657) is 3-(5-amino-5-oxopentoxy)-5-fluorobenzoic acid.
What is the SMILES notation for 3-(5-amino-5-oxopentoxy)-5-fluorobenzoic acid?
The canonical SMILES for 3-(5-amino-5-oxopentoxy)-5-fluorobenzoic acid is NC(=O)CCCCOc1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-(5-amino-5-oxopentoxy)-5-fluorobenzoic acid?
The InChIKey is QPZUOLWOQZTWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c13-9-5-8(12(16)17)6-10(7-9)18-4-2-1-3-11(14)15/h5-7H,1-4H2,(H2,14,15)(H,16,17).
What are the key properties of 3-(5-amino-5-oxopentoxy)-5-fluorobenzoic acid?
3-(5-amino-5-oxopentoxy)-5-fluorobenzoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-5-oxopentoxy)-5-fluorobenzoic acid is sourced from PubChem (CID 114281657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).