methyl 1-[2-(4-iodophenoxy)acetyl]-3,4-dihydro-2H-quinoline-5-carboxylate

C19H18INO4 — CID 134033526

IUPACmethyl 1-[2-(4-iodophenoxy)acetyl]-3,4-dihydro-2H-quinoline-5-carboxylate
SMILESCOC(=O)c1cccc2c1CCCN2C(=O)COc1ccc(I)cc1
InChIInChI=1S/C19H18INO4/c1-24-19(23)16-4-2-6-17-15(16)5-3-11-21(17)18(22)12-25-14-9-7-13(20)8-10-14/h2,4,6-10H,3,5,11-12H2,1H3
InChIKeyBGCCAYYSDSCWRZ-UHFFFAOYSA-N
MW451.26 g/mol
LogP3.44
Rot. Bonds4

About methyl 1-[2-(4-iodophenoxy)acetyl]-3,4-dihydro-2H-quinoline-5-carboxylate

methyl 1-[2-(4-iodophenoxy)acetyl]-3,4-dihydro-2H-quinoline-5-carboxylate (PubChem CID 134033526) has the molecular formula C19H18INO4 and a molecular weight of 451.26 g/mol. Its IUPAC name is methyl 1-[2-(4-iodophenoxy)acetyl]-3,4-dihydro-2H-quinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-iodophenoxy)acetyl]-3,4-dihydro-2H-quinoline-5-carboxylate
PubChem CID134033526
Molecular FormulaC19H18INO4
Molecular Weight451.26 g/mol
Exact Mass451.03
IUPAC Namemethyl 1-[2-(4-iodophenoxy)acetyl]-3,4-dihydro-2H-quinoline-5-carboxylate
SMILESCOC(=O)c1cccc2c1CCCN2C(=O)COc1ccc(I)cc1
InChIInChI=1S/C19H18INO4/c1-24-19(23)16-4-2-6-17-15(16)5-3-11-21(17)18(22)12-25-14-9-7-13(20)8-10-14/h2,4,6-10H,3,5,11-12H2,1H3
InChIKeyBGCCAYYSDSCWRZ-UHFFFAOYSA-N
XLogP3.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.26
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-(4-iodophenoxy)ethanone
CID 1242466
methyl 1-(2,2-dichloro-1-methylcyclopropanecarbonyl)-3,4-dihydro-2H-quinoline-5-carboxylate
CID 75466524
methyl 1-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-3,4-dihydro-2H-quinoline-5-carboxylate
CID 134052980
1-(3-methoxy-3-methylbutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 103018301
2-(4-bromophenoxy)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 730148
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-phenylphenoxy)ethanone
CID 2788983
1-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-phenoxyethanone
CID 110749866
methyl 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylbenzoate
CID 1301700
methyl 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoate
CID 113078382
1-[2-(propan-2-ylamino)acetyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 61161658
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(3-methylbutoxy)phenoxy]ethanone
CID 4732912
methyl 4-[2-(azetidin-1-yl)-2-oxoethoxy]benzoate
CID 60743515

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-iodophenoxy)acetyl]-3,4-dihydro-2H-quinoline-5-carboxylate?
The IUPAC name of methyl 1-[2-(4-iodophenoxy)acetyl]-3,4-dihydro-2H-quinoline-5-carboxylate (CID 134033526) is methyl 1-[2-(4-iodophenoxy)acetyl]-3,4-dihydro-2H-quinoline-5-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-iodophenoxy)acetyl]-3,4-dihydro-2H-quinoline-5-carboxylate?
The canonical SMILES for methyl 1-[2-(4-iodophenoxy)acetyl]-3,4-dihydro-2H-quinoline-5-carboxylate is COC(=O)c1cccc2c1CCCN2C(=O)COc1ccc(I)cc1.
What is the InChIKey of methyl 1-[2-(4-iodophenoxy)acetyl]-3,4-dihydro-2H-quinoline-5-carboxylate?
The InChIKey is BGCCAYYSDSCWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18INO4/c1-24-19(23)16-4-2-6-17-15(16)5-3-11-21(17)18(22)12-25-14-9-7-13(20)8-10-14/h2,4,6-10H,3,5,11-12H2,1H3.
What are the key properties of methyl 1-[2-(4-iodophenoxy)acetyl]-3,4-dihydro-2H-quinoline-5-carboxylate?
methyl 1-[2-(4-iodophenoxy)acetyl]-3,4-dihydro-2H-quinoline-5-carboxylate has a molecular weight of 451.26 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-iodophenoxy)acetyl]-3,4-dihydro-2H-quinoline-5-carboxylate is sourced from PubChem (CID 134033526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).