methyl 3-(6-iodo-2-methylquinolin-4-yl)propanoate

C14H14INO2 — CID 82578245

IUPACmethyl 3-(6-iodo-2-methylquinolin-4-yl)propanoate
SMILESCOC(=O)CCc1cc(C)nc2ccc(I)cc12
InChIInChI=1S/C14H14INO2/c1-9-7-10(3-6-14(17)18-2)12-8-11(15)4-5-13(12)16-9/h4-5,7-8H,3,6H2,1-2H3
InChIKeyLSHBBFYKMKXJDV-UHFFFAOYSA-N
MW355.18 g/mol
LogP3.25
Rot. Bonds3

About methyl 3-(6-iodo-2-methylquinolin-4-yl)propanoate

methyl 3-(6-iodo-2-methylquinolin-4-yl)propanoate (PubChem CID 82578245) has the molecular formula C14H14INO2 and a molecular weight of 355.18 g/mol. Its IUPAC name is methyl 3-(6-iodo-2-methylquinolin-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(6-iodo-2-methylquinolin-4-yl)propanoate
PubChem CID82578245
Molecular FormulaC14H14INO2
Molecular Weight355.18 g/mol
Exact Mass355.01
IUPAC Namemethyl 3-(6-iodo-2-methylquinolin-4-yl)propanoate
SMILESCOC(=O)CCc1cc(C)nc2ccc(I)cc12
InChIInChI=1S/C14H14INO2/c1-9-7-10(3-6-14(17)18-2)12-8-11(15)4-5-13(12)16-9/h4-5,7-8H,3,6H2,1-2H3
InChIKeyLSHBBFYKMKXJDV-UHFFFAOYSA-N
XLogP3.25
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(7-methoxy-2-methylquinolin-4-yl)propanoate
CID 82578206
methyl 3-(5-iodo-2-methoxyphenyl)propanoate
CID 82552102
methyl 3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propanoate
CID 134638610
ethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate
CID 134644712
6-iodo-4-methoxy-2-methylquinoline
CID 82581194
6-iodo-2-methylquinoline-4-carboxamide
CID 12511256
1-(2-methylquinolin-4-yl)hexan-3-one
CID 79429367
methyl 3-(4,6-dimethylquinolin-2-yl)propanoate
CID 82578143
6-iodo-2-methylquinolin-4-amine
CID 62201802
methyl 3-(4,6-dichloro-2-methylquinolin-8-yl)propanoate
CID 82578256
methyl 3-(2,5-dimethoxy-3,4-dimethylphenyl)propanoate
CID 116927465
methyl 3-(6-methoxy-2-methylquinolin-4-yl)-3-oxopropanoate
CID 82667452

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-iodo-2-methylquinolin-4-yl)propanoate?
The IUPAC name of methyl 3-(6-iodo-2-methylquinolin-4-yl)propanoate (CID 82578245) is methyl 3-(6-iodo-2-methylquinolin-4-yl)propanoate.
What is the SMILES notation for methyl 3-(6-iodo-2-methylquinolin-4-yl)propanoate?
The canonical SMILES for methyl 3-(6-iodo-2-methylquinolin-4-yl)propanoate is COC(=O)CCc1cc(C)nc2ccc(I)cc12.
What is the InChIKey of methyl 3-(6-iodo-2-methylquinolin-4-yl)propanoate?
The InChIKey is LSHBBFYKMKXJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14INO2/c1-9-7-10(3-6-14(17)18-2)12-8-11(15)4-5-13(12)16-9/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of methyl 3-(6-iodo-2-methylquinolin-4-yl)propanoate?
methyl 3-(6-iodo-2-methylquinolin-4-yl)propanoate has a molecular weight of 355.18 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-iodo-2-methylquinolin-4-yl)propanoate is sourced from PubChem (CID 82578245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).