6-(7-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2-methylprop-2-enoate

C19H21FO4S — CID 164525145

IUPAC6-(7-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCSc1cc(=O)oc2cc(F)ccc12
InChIInChI=1S/C19H21FO4S/c1-13(2)19(22)23-9-5-3-4-6-10-25-17-12-18(21)24-16-11-14(20)7-8-15(16)17/h7-8,11-12H,1,3-6,9-10H2,2H3
InChIKeyABWGGHDFHVSLJD-UHFFFAOYSA-N
MW364.44 g/mol
LogP4.70
Rot. Bonds9

About 6-(7-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2-methylprop-2-enoate

6-(7-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2-methylprop-2-enoate (PubChem CID 164525145) has the molecular formula C19H21FO4S and a molecular weight of 364.44 g/mol. Its IUPAC name is 6-(7-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-(7-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2-methylprop-2-enoate
PubChem CID164525145
Molecular FormulaC19H21FO4S
Molecular Weight364.44 g/mol
Exact Mass364.11
IUPAC Name6-(7-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCSc1cc(=O)oc2cc(F)ccc12
InChIInChI=1S/C19H21FO4S/c1-13(2)19(22)23-9-5-3-4-6-10-25-17-12-18(21)24-16-11-14(20)7-8-15(16)17/h7-8,11-12H,1,3-6,9-10H2,2H3
InChIKeyABWGGHDFHVSLJD-UHFFFAOYSA-N
XLogP4.70
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-(7-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2-methylprop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(7-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2-methylprop-2-enoate?
The IUPAC name of 6-(7-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2-methylprop-2-enoate (CID 164525145) is 6-(7-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-(7-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-(7-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCSc1cc(=O)oc2cc(F)ccc12.
What is the InChIKey of 6-(7-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2-methylprop-2-enoate?
The InChIKey is ABWGGHDFHVSLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FO4S/c1-13(2)19(22)23-9-5-3-4-6-10-25-17-12-18(21)24-16-11-14(20)7-8-15(16)17/h7-8,11-12H,1,3-6,9-10H2,2H3.
What are the key properties of 6-(7-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2-methylprop-2-enoate?
6-(7-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2-methylprop-2-enoate has a molecular weight of 364.44 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-fluoro-2-oxochromen-4-yl)sulfanylhexyl 2-methylprop-2-enoate is sourced from PubChem (CID 164525145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).