6-[5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid

C19H16ClFO5S — CID 59524784

IUPAC6-[5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid
SMILESO=C(O)CCCCCc1ccc(-c2cc3cc(Cl)c(O)c(F)c3oc2=O)s1
InChIInChI=1S/C19H16ClFO5S/c20-13-9-10-8-12(19(25)26-18(10)16(21)17(13)24)14-7-6-11(27-14)4-2-1-3-5-15(22)23/h6-9,24H,1-5H2,(H,22,23)
InChIKeyJVBQKUVKOUQNJD-UHFFFAOYSA-N
MW410.85 g/mol
LogP5.21
Rot. Bonds7

About 6-[5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid

6-[5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid (PubChem CID 59524784) has the molecular formula C19H16ClFO5S and a molecular weight of 410.85 g/mol. Its IUPAC name is 6-[5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-[5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid
PubChem CID59524784
Molecular FormulaC19H16ClFO5S
Molecular Weight410.85 g/mol
Exact Mass410.04
IUPAC Name6-[5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid
SMILESO=C(O)CCCCCc1ccc(-c2cc3cc(Cl)c(O)c(F)c3oc2=O)s1
InChIInChI=1S/C19H16ClFO5S/c20-13-9-10-8-12(19(25)26-18(10)16(21)17(13)24)14-7-6-11(27-14)4-2-1-3-5-15(22)23/h6-9,24H,1-5H2,(H,22,23)
InChIKeyJVBQKUVKOUQNJD-UHFFFAOYSA-N
XLogP5.21
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.85
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid?
The IUPAC name of 6-[5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid (CID 59524784) is 6-[5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid.
What is the SMILES notation for 6-[5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid?
The canonical SMILES for 6-[5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid is O=C(O)CCCCCc1ccc(-c2cc3cc(Cl)c(O)c(F)c3oc2=O)s1.
What is the InChIKey of 6-[5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid?
The InChIKey is JVBQKUVKOUQNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFO5S/c20-13-9-10-8-12(19(25)26-18(10)16(21)17(13)24)14-7-6-11(27-14)4-2-1-3-5-15(22)23/h6-9,24H,1-5H2,(H,22,23).
What are the key properties of 6-[5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid?
6-[5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid has a molecular weight of 410.85 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(6-chloro-8-fluoro-7-hydroxy-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid is sourced from PubChem (CID 59524784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).