(4-oxo-4-thiophen-2-ylbutyl) 9H-xanthene-9-carboxylate

C22H18O4S — CID 7706712

IUPAC(4-oxo-4-thiophen-2-ylbutyl) 9H-xanthene-9-carboxylate
SMILESO=C(CCCOC(=O)C1c2ccccc2Oc2ccccc21)c1cccs1
InChIInChI=1S/C22H18O4S/c23-17(20-12-6-14-27-20)9-5-13-25-22(24)21-15-7-1-3-10-18(15)26-19-11-4-2-8-16(19)21/h1-4,6-8,10-12,14,21H,5,9,13H2
InChIKeyDBSBRRYOUQUJJP-UHFFFAOYSA-N
MW378.45 g/mol
LogP5.19
Rot. Bonds6

About (4-oxo-4-thiophen-2-ylbutyl) 9H-xanthene-9-carboxylate

(4-oxo-4-thiophen-2-ylbutyl) 9H-xanthene-9-carboxylate (PubChem CID 7706712) has the molecular formula C22H18O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is (4-oxo-4-thiophen-2-ylbutyl) 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name(4-oxo-4-thiophen-2-ylbutyl) 9H-xanthene-9-carboxylate
PubChem CID7706712
Molecular FormulaC22H18O4S
Molecular Weight378.45 g/mol
Exact Mass378.09
IUPAC Name(4-oxo-4-thiophen-2-ylbutyl) 9H-xanthene-9-carboxylate
SMILESO=C(CCCOC(=O)C1c2ccccc2Oc2ccccc21)c1cccs1
InChIInChI=1S/C22H18O4S/c23-17(20-12-6-14-27-20)9-5-13-25-22(24)21-15-7-1-3-10-18(15)26-19-11-4-2-8-16(19)21/h1-4,6-8,10-12,14,21H,5,9,13H2
InChIKeyDBSBRRYOUQUJJP-UHFFFAOYSA-N
XLogP5.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-iodopropyl 9H-xanthene-9-carboxylate
CID 59786786
4-phenoxy-1-thiophen-2-ylbutan-1-one
CID 43793631
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 9H-xanthene-9-carboxylate
CID 8870731
4-amino-1-thiophen-2-ylbutan-1-one
CID 55267003
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-thiophen-2-ylbutan-1-one
CID 104563857
2-[di(propan-2-yl)amino]ethyl 9H-xanthene-9-carboxylate;hydrochloride
CID 169438672
4-(2-propoxyethoxy)-1-thiophen-2-ylbutan-1-one
CID 63686952
4-pentoxy-1-thiophen-2-ylbutan-1-one
CID 43793850
ethyl 5-oxo-5-thiophen-2-ylpentanoate
CID 94259951
4-(2-chlorophenoxy)-1-thiophen-2-ylbutan-1-one
CID 62030266
4-(oxan-4-yloxy)-1-thiophen-2-ylbutan-1-one
CID 61288204
2-(4-fluorophenoxy)ethyl 9H-xanthene-9-carboxylate
CID 7706701

Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) 9H-xanthene-9-carboxylate?
The IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) 9H-xanthene-9-carboxylate (CID 7706712) is (4-oxo-4-thiophen-2-ylbutyl) 9H-xanthene-9-carboxylate.
What is the SMILES notation for (4-oxo-4-thiophen-2-ylbutyl) 9H-xanthene-9-carboxylate?
The canonical SMILES for (4-oxo-4-thiophen-2-ylbutyl) 9H-xanthene-9-carboxylate is O=C(CCCOC(=O)C1c2ccccc2Oc2ccccc21)c1cccs1.
What is the InChIKey of (4-oxo-4-thiophen-2-ylbutyl) 9H-xanthene-9-carboxylate?
The InChIKey is DBSBRRYOUQUJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O4S/c23-17(20-12-6-14-27-20)9-5-13-25-22(24)21-15-7-1-3-10-18(15)26-19-11-4-2-8-16(19)21/h1-4,6-8,10-12,14,21H,5,9,13H2.
What are the key properties of (4-oxo-4-thiophen-2-ylbutyl) 9H-xanthene-9-carboxylate?
(4-oxo-4-thiophen-2-ylbutyl) 9H-xanthene-9-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-thiophen-2-ylbutyl) 9H-xanthene-9-carboxylate is sourced from PubChem (CID 7706712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).