prop-2-enyl 1-[(1R)-2-hydroxy-1-phenylethyl]-6-iodo-4-oxoquinoline-3-carboxylate

C21H18INO4 — CID 149060332

IUPACprop-2-enyl 1-[(1R)-2-hydroxy-1-phenylethyl]-6-iodo-4-oxoquinoline-3-carboxylate
SMILESC=CCOC(=O)c1cn([C@@H](CO)c2ccccc2)c2ccc(I)cc2c1=O
InChIInChI=1S/C21H18INO4/c1-2-10-27-21(26)17-12-23(19(13-24)14-6-4-3-5-7-14)18-9-8-15(22)11-16(18)20(17)25/h2-9,11-12,19,24H,1,10,13H2/t19-/m0/s1
InChIKeyQLQFXJMKROATAD-IBGZPJMESA-N
MW475.28 g/mol
LogP3.53
Rot. Bonds6

About prop-2-enyl 1-[(1R)-2-hydroxy-1-phenylethyl]-6-iodo-4-oxoquinoline-3-carboxylate

prop-2-enyl 1-[(1R)-2-hydroxy-1-phenylethyl]-6-iodo-4-oxoquinoline-3-carboxylate (PubChem CID 149060332) has the molecular formula C21H18INO4 and a molecular weight of 475.28 g/mol. Its IUPAC name is prop-2-enyl 1-[(1R)-2-hydroxy-1-phenylethyl]-6-iodo-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-[(1R)-2-hydroxy-1-phenylethyl]-6-iodo-4-oxoquinoline-3-carboxylate
PubChem CID149060332
Molecular FormulaC21H18INO4
Molecular Weight475.28 g/mol
Exact Mass475.03
IUPAC Nameprop-2-enyl 1-[(1R)-2-hydroxy-1-phenylethyl]-6-iodo-4-oxoquinoline-3-carboxylate
SMILESC=CCOC(=O)c1cn([C@@H](CO)c2ccccc2)c2ccc(I)cc2c1=O
InChIInChI=1S/C21H18INO4/c1-2-10-27-21(26)17-12-23(19(13-24)14-6-4-3-5-7-14)18-9-8-15(22)11-16(18)20(17)25/h2-9,11-12,19,24H,1,10,13H2/t19-/m0/s1
InChIKeyQLQFXJMKROATAD-IBGZPJMESA-N
XLogP3.53
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.28
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-[(1R)-2-hydroxy-1-phenylethyl]-6-iodo-4-oxoquinoline-3-carboxylate?
The IUPAC name of prop-2-enyl 1-[(1R)-2-hydroxy-1-phenylethyl]-6-iodo-4-oxoquinoline-3-carboxylate (CID 149060332) is prop-2-enyl 1-[(1R)-2-hydroxy-1-phenylethyl]-6-iodo-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for prop-2-enyl 1-[(1R)-2-hydroxy-1-phenylethyl]-6-iodo-4-oxoquinoline-3-carboxylate?
The canonical SMILES for prop-2-enyl 1-[(1R)-2-hydroxy-1-phenylethyl]-6-iodo-4-oxoquinoline-3-carboxylate is C=CCOC(=O)c1cn([C@@H](CO)c2ccccc2)c2ccc(I)cc2c1=O.
What is the InChIKey of prop-2-enyl 1-[(1R)-2-hydroxy-1-phenylethyl]-6-iodo-4-oxoquinoline-3-carboxylate?
The InChIKey is QLQFXJMKROATAD-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18INO4/c1-2-10-27-21(26)17-12-23(19(13-24)14-6-4-3-5-7-14)18-9-8-15(22)11-16(18)20(17)25/h2-9,11-12,19,24H,1,10,13H2/t19-/m0/s1.
What are the key properties of prop-2-enyl 1-[(1R)-2-hydroxy-1-phenylethyl]-6-iodo-4-oxoquinoline-3-carboxylate?
prop-2-enyl 1-[(1R)-2-hydroxy-1-phenylethyl]-6-iodo-4-oxoquinoline-3-carboxylate has a molecular weight of 475.28 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-[(1R)-2-hydroxy-1-phenylethyl]-6-iodo-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 149060332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).