2-[4-(diethylamino)-4-oxobutoxy]-5-fluorobenzoic acid

C15H20FNO4 — CID 115298048

IUPAC2-[4-(diethylamino)-4-oxobutoxy]-5-fluorobenzoic acid
SMILESCCN(CC)C(=O)CCCOc1ccc(F)cc1C(=O)O
InChIInChI=1S/C15H20FNO4/c1-3-17(4-2)14(18)6-5-9-21-13-8-7-11(16)10-12(13)15(19)20/h7-8,10H,3-6,9H2,1-2H3,(H,19,20)
InChIKeySNYJTFNSNFGOTI-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.55
Rot. Bonds8

About 2-[4-(diethylamino)-4-oxobutoxy]-5-fluorobenzoic acid

2-[4-(diethylamino)-4-oxobutoxy]-5-fluorobenzoic acid (PubChem CID 115298048) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-[4-(diethylamino)-4-oxobutoxy]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[4-(diethylamino)-4-oxobutoxy]-5-fluorobenzoic acid
PubChem CID115298048
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Name2-[4-(diethylamino)-4-oxobutoxy]-5-fluorobenzoic acid
SMILESCCN(CC)C(=O)CCCOc1ccc(F)cc1C(=O)O
InChIInChI=1S/C15H20FNO4/c1-3-17(4-2)14(18)6-5-9-21-13-8-7-11(16)10-12(13)15(19)20/h7-8,10H,3-6,9H2,1-2H3,(H,19,20)
InChIKeySNYJTFNSNFGOTI-UHFFFAOYSA-N
XLogP2.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(diethylamino)-4-oxobutoxy]-5-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-fluoro-2-nonoxybenzoic acid
CID 115297915
5-fluoro-2-(5-hydroxypentoxy)benzoic acid
CID 115297887
5-fluoro-2-pent-3-ynoxybenzoic acid
CID 104804139
2-(carboxymethoxy)-5-fluorobenzoic acid
CID 13013035
5-fluoro-2-[2-(4-fluorophenyl)sulfanylethoxy]benzoic acid
CID 115297843
3-[ethyl-[4-(4-fluorophenoxy)butanoyl]amino]propanoic acid
CID 61006801
2-butoxy-5-fluorobenzoyl chloride
CID 91656743
2-[4-(2,4-difluorophenoxy)butanoyl-methylamino]acetic acid
CID 119172006
2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-5-fluorobenzoic acid
CID 113281438
5-fluoro-2-prop-2-enoxybenzoic acid
CID 63674181
5-fluoro-2-pentoxybenzoyl chloride
CID 91655742
2-but-2-ynoxy-5-fluorobenzoic acid
CID 115297884

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)-4-oxobutoxy]-5-fluorobenzoic acid?
The IUPAC name of 2-[4-(diethylamino)-4-oxobutoxy]-5-fluorobenzoic acid (CID 115298048) is 2-[4-(diethylamino)-4-oxobutoxy]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[4-(diethylamino)-4-oxobutoxy]-5-fluorobenzoic acid?
The canonical SMILES for 2-[4-(diethylamino)-4-oxobutoxy]-5-fluorobenzoic acid is CCN(CC)C(=O)CCCOc1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-[4-(diethylamino)-4-oxobutoxy]-5-fluorobenzoic acid?
The InChIKey is SNYJTFNSNFGOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-3-17(4-2)14(18)6-5-9-21-13-8-7-11(16)10-12(13)15(19)20/h7-8,10H,3-6,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-(diethylamino)-4-oxobutoxy]-5-fluorobenzoic acid?
2-[4-(diethylamino)-4-oxobutoxy]-5-fluorobenzoic acid has a molecular weight of 297.33 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)-4-oxobutoxy]-5-fluorobenzoic acid is sourced from PubChem (CID 115298048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).