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

C21H18ClFO6S — CID 59524748

IUPAC6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid
SMILESCC(=O)Oc1c(Cl)cc2cc(-c3ccc(CCCCCC(=O)O)s3)c(=O)oc2c1F
InChIInChI=1S/C21H18ClFO6S/c1-11(24)28-20-15(22)10-12-9-14(21(27)29-19(12)18(20)23)16-8-7-13(30-16)5-3-2-4-6-17(25)26/h7-10H,2-6H2,1H3,(H,25,26)
InChIKeyQFNOXQZRYVFDNJ-UHFFFAOYSA-N
MW452.89 g/mol
LogP5.43
Rot. Bonds8

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

6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid (PubChem CID 59524748) has the molecular formula C21H18ClFO6S and a molecular weight of 452.89 g/mol. Its IUPAC name is 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid
PubChem CID59524748
Molecular FormulaC21H18ClFO6S
Molecular Weight452.89 g/mol
Exact Mass452.05
IUPAC Name6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid
SMILESCC(=O)Oc1c(Cl)cc2cc(-c3ccc(CCCCCC(=O)O)s3)c(=O)oc2c1F
InChIInChI=1S/C21H18ClFO6S/c1-11(24)28-20-15(22)10-12-9-14(21(27)29-19(12)18(20)23)16-8-7-13(30-16)5-3-2-4-6-17(25)26/h7-10H,2-6H2,1H3,(H,25,26)
InChIKeyQFNOXQZRYVFDNJ-UHFFFAOYSA-N
XLogP5.43
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.89
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid?
The IUPAC name of 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid (CID 59524748) is 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid.
What is the SMILES notation for 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid?
The canonical SMILES for 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid is CC(=O)Oc1c(Cl)cc2cc(-c3ccc(CCCCCC(=O)O)s3)c(=O)oc2c1F.
What is the InChIKey of 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid?
The InChIKey is QFNOXQZRYVFDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFO6S/c1-11(24)28-20-15(22)10-12-9-14(21(27)29-19(12)18(20)23)16-8-7-13(30-16)5-3-2-4-6-17(25)26/h7-10H,2-6H2,1H3,(H,25,26).
What are the key properties of 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid?
6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid has a molecular weight of 452.89 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoic acid is sourced from PubChem (CID 59524748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).