ethyl 4-[5-(5-methylthiophen-2-yl)-5-oxopentoxy]benzoate

C19H22O4S — CID 3007749

IUPACethyl 4-[5-(5-methylthiophen-2-yl)-5-oxopentoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCCC(=O)c2ccc(C)s2)cc1
InChIInChI=1S/C19H22O4S/c1-3-22-19(21)15-8-10-16(11-9-15)23-13-5-4-6-17(20)18-12-7-14(2)24-18/h7-12H,3-6,13H2,1-2H3
InChIKeyZVCOMPAEHKMMIA-UHFFFAOYSA-N
MW346.45 g/mol
LogP4.67
Rot. Bonds9

About ethyl 4-[5-(5-methylthiophen-2-yl)-5-oxopentoxy]benzoate

ethyl 4-[5-(5-methylthiophen-2-yl)-5-oxopentoxy]benzoate (PubChem CID 3007749) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is ethyl 4-[5-(5-methylthiophen-2-yl)-5-oxopentoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-(5-methylthiophen-2-yl)-5-oxopentoxy]benzoate
PubChem CID3007749
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Nameethyl 4-[5-(5-methylthiophen-2-yl)-5-oxopentoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCCC(=O)c2ccc(C)s2)cc1
InChIInChI=1S/C19H22O4S/c1-3-22-19(21)15-8-10-16(11-9-15)23-13-5-4-6-17(20)18-12-7-14(2)24-18/h7-12H,3-6,13H2,1-2H3
InChIKeyZVCOMPAEHKMMIA-UHFFFAOYSA-N
XLogP4.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.67
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(5-methylthiophen-2-yl)-5-oxopentoxy]benzoate?
The IUPAC name of ethyl 4-[5-(5-methylthiophen-2-yl)-5-oxopentoxy]benzoate (CID 3007749) is ethyl 4-[5-(5-methylthiophen-2-yl)-5-oxopentoxy]benzoate.
What is the SMILES notation for ethyl 4-[5-(5-methylthiophen-2-yl)-5-oxopentoxy]benzoate?
The canonical SMILES for ethyl 4-[5-(5-methylthiophen-2-yl)-5-oxopentoxy]benzoate is CCOC(=O)c1ccc(OCCCCC(=O)c2ccc(C)s2)cc1.
What is the InChIKey of ethyl 4-[5-(5-methylthiophen-2-yl)-5-oxopentoxy]benzoate?
The InChIKey is ZVCOMPAEHKMMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4S/c1-3-22-19(21)15-8-10-16(11-9-15)23-13-5-4-6-17(20)18-12-7-14(2)24-18/h7-12H,3-6,13H2,1-2H3.
What are the key properties of ethyl 4-[5-(5-methylthiophen-2-yl)-5-oxopentoxy]benzoate?
ethyl 4-[5-(5-methylthiophen-2-yl)-5-oxopentoxy]benzoate has a molecular weight of 346.45 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(5-methylthiophen-2-yl)-5-oxopentoxy]benzoate is sourced from PubChem (CID 3007749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).