ethyl 6-methoxy-4-phenylselanylquinoline-2-carboxylate

C19H17NO3Se — CID 139178030

IUPACethyl 6-methoxy-4-phenylselanylquinoline-2-carboxylate
SMILESCCOC(=O)c1cc([Se]c2ccccc2)c2cc(OC)ccc2n1
InChIInChI=1S/C19H17NO3Se/c1-3-23-19(21)17-12-18(24-14-7-5-4-6-8-14)15-11-13(22-2)9-10-16(15)20-17/h4-12H,3H2,1-2H3
InChIKeyFSWGHIGZRNYKBG-UHFFFAOYSA-N
MW386.31 g/mol
LogP2.08
Rot. Bonds5

About ethyl 6-methoxy-4-phenylselanylquinoline-2-carboxylate

ethyl 6-methoxy-4-phenylselanylquinoline-2-carboxylate (PubChem CID 139178030) has the molecular formula C19H17NO3Se and a molecular weight of 386.31 g/mol. Its IUPAC name is ethyl 6-methoxy-4-phenylselanylquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-methoxy-4-phenylselanylquinoline-2-carboxylate
PubChem CID139178030
Molecular FormulaC19H17NO3Se
Molecular Weight386.31 g/mol
Exact Mass387.04
IUPAC Nameethyl 6-methoxy-4-phenylselanylquinoline-2-carboxylate
SMILESCCOC(=O)c1cc([Se]c2ccccc2)c2cc(OC)ccc2n1
InChIInChI=1S/C19H17NO3Se/c1-3-23-19(21)17-12-18(24-14-7-5-4-6-8-14)15-11-13(22-2)9-10-16(15)20-17/h4-12H,3H2,1-2H3
InChIKeyFSWGHIGZRNYKBG-UHFFFAOYSA-N
XLogP2.08
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.31
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methoxy-4-phenylselanylquinoline-2-carboxylate?
The IUPAC name of ethyl 6-methoxy-4-phenylselanylquinoline-2-carboxylate (CID 139178030) is ethyl 6-methoxy-4-phenylselanylquinoline-2-carboxylate.
What is the SMILES notation for ethyl 6-methoxy-4-phenylselanylquinoline-2-carboxylate?
The canonical SMILES for ethyl 6-methoxy-4-phenylselanylquinoline-2-carboxylate is CCOC(=O)c1cc([Se]c2ccccc2)c2cc(OC)ccc2n1.
What is the InChIKey of ethyl 6-methoxy-4-phenylselanylquinoline-2-carboxylate?
The InChIKey is FSWGHIGZRNYKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3Se/c1-3-23-19(21)17-12-18(24-14-7-5-4-6-8-14)15-11-13(22-2)9-10-16(15)20-17/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 6-methoxy-4-phenylselanylquinoline-2-carboxylate?
ethyl 6-methoxy-4-phenylselanylquinoline-2-carboxylate has a molecular weight of 386.31 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methoxy-4-phenylselanylquinoline-2-carboxylate is sourced from PubChem (CID 139178030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).