5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carboxylic acid

C20H16ClFO4S — CID 67184705

IUPAC5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(OCCCO)cc2)c(-c2ccc(F)cc2Cl)s1
InChIInChI=1S/C20H16ClFO4S/c21-17-10-13(22)4-7-15(17)19-16(11-18(27-19)20(24)25)12-2-5-14(6-3-12)26-9-1-8-23/h2-7,10-11,23H,1,8-9H2,(H,24,25)
InChIKeyLPEGOBLYHBVFNS-UHFFFAOYSA-N
MW406.86 g/mol
LogP5.33
Rot. Bonds7

About 5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carboxylic acid

5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carboxylic acid (PubChem CID 67184705) has the molecular formula C20H16ClFO4S and a molecular weight of 406.86 g/mol. Its IUPAC name is 5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carboxylic acid
PubChem CID67184705
Molecular FormulaC20H16ClFO4S
Molecular Weight406.86 g/mol
Exact Mass406.04
IUPAC Name5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(OCCCO)cc2)c(-c2ccc(F)cc2Cl)s1
InChIInChI=1S/C20H16ClFO4S/c21-17-10-13(22)4-7-15(17)19-16(11-18(27-19)20(24)25)12-2-5-14(6-3-12)26-9-1-8-23/h2-7,10-11,23H,1,8-9H2,(H,24,25)
InChIKeyLPEGOBLYHBVFNS-UHFFFAOYSA-N
XLogP5.33
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.86
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carboxylic acid (CID 67184705) is 5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carboxylic acid is O=C(O)c1cc(-c2ccc(OCCCO)cc2)c(-c2ccc(F)cc2Cl)s1.
What is the InChIKey of 5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carboxylic acid?
The InChIKey is LPEGOBLYHBVFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFO4S/c21-17-10-13(22)4-7-15(17)19-16(11-18(27-19)20(24)25)12-2-5-14(6-3-12)26-9-1-8-23/h2-7,10-11,23H,1,8-9H2,(H,24,25).
What are the key properties of 5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carboxylic acid?
5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carboxylic acid has a molecular weight of 406.86 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 67184705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).