5-(4-butoxy-3-cyano-5-fluorophenyl)thiophene-2-carboxylic acid

C16H14FNO3S — CID 71194332

IUPAC5-(4-butoxy-3-cyano-5-fluorophenyl)thiophene-2-carboxylic acid
SMILESCCCCOc1c(F)cc(-c2ccc(C(=O)O)s2)cc1C#N
InChIInChI=1S/C16H14FNO3S/c1-2-3-6-21-15-11(9-18)7-10(8-12(15)17)13-4-5-14(22-13)16(19)20/h4-5,7-8H,2-3,6H2,1H3,(H,19,20)
InChIKeyIRXPXOYELBBHRB-UHFFFAOYSA-N
MW319.36 g/mol
LogP4.30
Rot. Bonds6

About 5-(4-butoxy-3-cyano-5-fluorophenyl)thiophene-2-carboxylic acid

5-(4-butoxy-3-cyano-5-fluorophenyl)thiophene-2-carboxylic acid (PubChem CID 71194332) has the molecular formula C16H14FNO3S and a molecular weight of 319.36 g/mol. Its IUPAC name is 5-(4-butoxy-3-cyano-5-fluorophenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-butoxy-3-cyano-5-fluorophenyl)thiophene-2-carboxylic acid
PubChem CID71194332
Molecular FormulaC16H14FNO3S
Molecular Weight319.36 g/mol
Exact Mass319.07
IUPAC Name5-(4-butoxy-3-cyano-5-fluorophenyl)thiophene-2-carboxylic acid
SMILESCCCCOc1c(F)cc(-c2ccc(C(=O)O)s2)cc1C#N
InChIInChI=1S/C16H14FNO3S/c1-2-3-6-21-15-11(9-18)7-10(8-12(15)17)13-4-5-14(22-13)16(19)20/h4-5,7-8H,2-3,6H2,1H3,(H,19,20)
InChIKeyIRXPXOYELBBHRB-UHFFFAOYSA-N
XLogP4.30
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[butyl(methyl)amino]-3-cyanophenyl]thiophene-2-carboxylic acid
CID 11702406
sodium 5-(3-cyano-4-propoxyphenyl)thiophene-2-carboxylate
CID 69010000
methyl 4-butoxy-3,5-difluorobenzoate
CID 118685930
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
2-butoxy-1,3-difluoro-5-[4-(4-methylphenyl)phenyl]benzene
CID 145222957
5-(3-cyano-4-cyclobutyloxyphenyl)thiophene-2-carboxylic acid
CID 71194327
5-[7-(5-carboxythiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carboxylic acid
CID 101211871
[5-[5-[5-[5-[5-[5-(3,4,5-trihexadecoxybenzoyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-(3,4,5-trihexadecoxyphenyl)methanone
CID 101419727
5-(3-cyano-5-nitro-4-pyrrolidin-1-ylphenyl)thiophene-2-carboxylic acid
CID 71194328
(E)-3-[4-[(E)-2-cyano-2-[5-(4-fluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enenitrile
CID 132936895
2-butoxy-3-fluorobenzoic acid
CID 62648647
2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid
CID 46864040

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxy-3-cyano-5-fluorophenyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-butoxy-3-cyano-5-fluorophenyl)thiophene-2-carboxylic acid (CID 71194332) is 5-(4-butoxy-3-cyano-5-fluorophenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-butoxy-3-cyano-5-fluorophenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-butoxy-3-cyano-5-fluorophenyl)thiophene-2-carboxylic acid is CCCCOc1c(F)cc(-c2ccc(C(=O)O)s2)cc1C#N.
What is the InChIKey of 5-(4-butoxy-3-cyano-5-fluorophenyl)thiophene-2-carboxylic acid?
The InChIKey is IRXPXOYELBBHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3S/c1-2-3-6-21-15-11(9-18)7-10(8-12(15)17)13-4-5-14(22-13)16(19)20/h4-5,7-8H,2-3,6H2,1H3,(H,19,20).
What are the key properties of 5-(4-butoxy-3-cyano-5-fluorophenyl)thiophene-2-carboxylic acid?
5-(4-butoxy-3-cyano-5-fluorophenyl)thiophene-2-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxy-3-cyano-5-fluorophenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 71194332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).