ethyl 6-iodo-1-(3-methoxypropyl)-4-oxoquinoline-3-carboxylate

C16H18INO4 — CID 59415779

IUPACethyl 6-iodo-1-(3-methoxypropyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CCCOC)c2ccc(I)cc2c1=O
InChIInChI=1S/C16H18INO4/c1-3-22-16(20)13-10-18(7-4-8-21-2)14-6-5-11(17)9-12(14)15(13)19/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyMOBQUCFOBNZYPI-UHFFFAOYSA-N
MW415.23 g/mol
LogP2.82
Rot. Bonds6

About ethyl 6-iodo-1-(3-methoxypropyl)-4-oxoquinoline-3-carboxylate

ethyl 6-iodo-1-(3-methoxypropyl)-4-oxoquinoline-3-carboxylate (PubChem CID 59415779) has the molecular formula C16H18INO4 and a molecular weight of 415.23 g/mol. Its IUPAC name is ethyl 6-iodo-1-(3-methoxypropyl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-iodo-1-(3-methoxypropyl)-4-oxoquinoline-3-carboxylate
PubChem CID59415779
Molecular FormulaC16H18INO4
Molecular Weight415.23 g/mol
Exact Mass415.03
IUPAC Nameethyl 6-iodo-1-(3-methoxypropyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CCCOC)c2ccc(I)cc2c1=O
InChIInChI=1S/C16H18INO4/c1-3-22-16(20)13-10-18(7-4-8-21-2)14-6-5-11(17)9-12(14)15(13)19/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyMOBQUCFOBNZYPI-UHFFFAOYSA-N
XLogP2.82
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.23
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-iodo-1-[[(3R)-1-methylpiperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate
CID 59416158
ethyl 6-iodo-4-oxo-1-[[(3R)-piperidin-3-yl]methyl]quinoline-3-carboxylate
CID 59415796
ethyl 6-bromo-1-(2-methoxyethyl)-4-oxo-1,7-naphthyridine-3-carboxylate
CID 87918822
ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate
CID 59415853
ethyl 1-[1-(dimethylamino)propan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate
CID 59416186
butyl 1-(dimethylamino)-6-iodo-4-oxoquinoline-3-carboxylate
CID 21192562
ethyl 6-iodo-4-oxo-1-piperidin-3-ylquinoline-3-carboxylate
CID 59416049
ethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate
CID 166001599
ethyl 1-(3-methylbutyl)-4-oxoquinoline-3-carboxylate
CID 11580110
ethyl 1-cyclopentyl-7-iodo-4-oxoquinoline-3-carboxylate
CID 19081667
ethyl 6-methyl-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate
CID 143904177
ethyl 8-fluoro-6-iodo-1-methyl-4-oxoquinoline-3-carboxylate
CID 21192608

Frequently Asked Questions

What is the IUPAC name of ethyl 6-iodo-1-(3-methoxypropyl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-iodo-1-(3-methoxypropyl)-4-oxoquinoline-3-carboxylate (CID 59415779) is ethyl 6-iodo-1-(3-methoxypropyl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-iodo-1-(3-methoxypropyl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-iodo-1-(3-methoxypropyl)-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CCCOC)c2ccc(I)cc2c1=O.
What is the InChIKey of ethyl 6-iodo-1-(3-methoxypropyl)-4-oxoquinoline-3-carboxylate?
The InChIKey is MOBQUCFOBNZYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18INO4/c1-3-22-16(20)13-10-18(7-4-8-21-2)14-6-5-11(17)9-12(14)15(13)19/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of ethyl 6-iodo-1-(3-methoxypropyl)-4-oxoquinoline-3-carboxylate?
ethyl 6-iodo-1-(3-methoxypropyl)-4-oxoquinoline-3-carboxylate has a molecular weight of 415.23 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-iodo-1-(3-methoxypropyl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 59415779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).