ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate

C16H18INO4 — CID 59415853

IUPACethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn([C@H](CC)CO)c2ccc(I)cc2c1=O
InChIInChI=1S/C16H18INO4/c1-3-11(9-19)18-8-13(16(21)22-4-2)15(20)12-7-10(17)5-6-14(12)18/h5-8,11,19H,3-4,9H2,1-2H3/t11-/m1/s1
InChIKeyNCODUTDUHMGQIF-LLVKDONJSA-N
MW415.23 g/mol
LogP2.73
Rot. Bonds5

About ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate

ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate (PubChem CID 59415853) has the molecular formula C16H18INO4 and a molecular weight of 415.23 g/mol. Its IUPAC name is ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate
PubChem CID59415853
Molecular FormulaC16H18INO4
Molecular Weight415.23 g/mol
Exact Mass415.03
IUPAC Nameethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn([C@H](CC)CO)c2ccc(I)cc2c1=O
InChIInChI=1S/C16H18INO4/c1-3-11(9-19)18-8-13(16(21)22-4-2)15(20)12-7-10(17)5-6-14(12)18/h5-8,11,19H,3-4,9H2,1-2H3/t11-/m1/s1
InChIKeyNCODUTDUHMGQIF-LLVKDONJSA-N
XLogP2.73
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.23
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate (CID 59415853) is ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn([C@H](CC)CO)c2ccc(I)cc2c1=O.
What is the InChIKey of ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate?
The InChIKey is NCODUTDUHMGQIF-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18INO4/c1-3-11(9-19)18-8-13(16(21)22-4-2)15(20)12-7-10(17)5-6-14(12)18/h5-8,11,19H,3-4,9H2,1-2H3/t11-/m1/s1.
What are the key properties of ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate?
ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate has a molecular weight of 415.23 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 59415853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).