[2-[(E)-2-(4-acetyloxy-3-iodo-5-methoxyphenyl)ethenyl]quinolin-4-yl] acetate

C22H18INO5 — CID 26366882

IUPAC[2-[(E)-2-(4-acetyloxy-3-iodo-5-methoxyphenyl)ethenyl]quinolin-4-yl] acetate
SMILESCOc1cc(/C=C/c2cc(OC(C)=O)c3ccccc3n2)cc(I)c1OC(C)=O
InChIInChI=1S/C22H18INO5/c1-13(25)28-20-12-16(24-19-7-5-4-6-17(19)20)9-8-15-10-18(23)22(29-14(2)26)21(11-15)27-3/h4-12H,1-3H3/b9-8+
InChIKeyYTQSNZNQADMGDB-CMDGGOBGSA-N
MW503.29 g/mol
LogP4.87
Rot. Bonds5

About [2-[(E)-2-(4-acetyloxy-3-iodo-5-methoxyphenyl)ethenyl]quinolin-4-yl] acetate

[2-[(E)-2-(4-acetyloxy-3-iodo-5-methoxyphenyl)ethenyl]quinolin-4-yl] acetate (PubChem CID 26366882) has the molecular formula C22H18INO5 and a molecular weight of 503.29 g/mol. Its IUPAC name is [2-[(E)-2-(4-acetyloxy-3-iodo-5-methoxyphenyl)ethenyl]quinolin-4-yl] acetate.

Molecular Properties

Compound Name[2-[(E)-2-(4-acetyloxy-3-iodo-5-methoxyphenyl)ethenyl]quinolin-4-yl] acetate
PubChem CID26366882
Molecular FormulaC22H18INO5
Molecular Weight503.29 g/mol
Exact Mass503.02
IUPAC Name[2-[(E)-2-(4-acetyloxy-3-iodo-5-methoxyphenyl)ethenyl]quinolin-4-yl] acetate
SMILESCOc1cc(/C=C/c2cc(OC(C)=O)c3ccccc3n2)cc(I)c1OC(C)=O
InChIInChI=1S/C22H18INO5/c1-13(25)28-20-12-16(24-19-7-5-4-6-17(19)20)9-8-15-10-18(23)22(29-14(2)26)21(11-15)27-3/h4-12H,1-3H3/b9-8+
InChIKeyYTQSNZNQADMGDB-CMDGGOBGSA-N
XLogP4.87
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.29
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(4-acetyloxyquinolin-2-yl)ethenyl]-4-chlorophenyl] acetate
CID 2961401
[4-[2-[8-[(4-chlorophenyl)methoxy]quinolin-2-yl]ethenyl]-2-iodo-6-methoxyphenyl] acetate
CID 3540114
2-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid
CID 4779971
2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid
CID 135593934
[4-bromo-2-methoxy-6-(2-quinolin-2-ylethenyl)phenyl] acetate
CID 2953724
1-(4-methoxyquinolin-2-yl)ethanone
CID 22954601
2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]quinoline-4-carboxylate
CID 8020196
2-iodo-6-methoxy-4-[(E)-2-(5-nitroquinolin-2-yl)ethenyl]phenol
CID 135557857
[2,6-diacetyloxy-4-(2-phenylethenyl)phenyl] 2-chloroacetate
CID 87792548
[4-[(E)-2-[4-[(E)-2-(4-acetyloxy-3,5-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrafluoronaphthalen-1-yl]ethenyl]-2,6-dimethoxyphenyl] acetate
CID 59742494
(4-methoxyquinolin-2-yl) hydrogen carbonate
CID 70267248
2-[(E)-2-(3-butoxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylate
CID 7971613

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-(4-acetyloxy-3-iodo-5-methoxyphenyl)ethenyl]quinolin-4-yl] acetate?
The IUPAC name of [2-[(E)-2-(4-acetyloxy-3-iodo-5-methoxyphenyl)ethenyl]quinolin-4-yl] acetate (CID 26366882) is [2-[(E)-2-(4-acetyloxy-3-iodo-5-methoxyphenyl)ethenyl]quinolin-4-yl] acetate.
What is the SMILES notation for [2-[(E)-2-(4-acetyloxy-3-iodo-5-methoxyphenyl)ethenyl]quinolin-4-yl] acetate?
The canonical SMILES for [2-[(E)-2-(4-acetyloxy-3-iodo-5-methoxyphenyl)ethenyl]quinolin-4-yl] acetate is COc1cc(/C=C/c2cc(OC(C)=O)c3ccccc3n2)cc(I)c1OC(C)=O.
What is the InChIKey of [2-[(E)-2-(4-acetyloxy-3-iodo-5-methoxyphenyl)ethenyl]quinolin-4-yl] acetate?
The InChIKey is YTQSNZNQADMGDB-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H18INO5/c1-13(25)28-20-12-16(24-19-7-5-4-6-17(19)20)9-8-15-10-18(23)22(29-14(2)26)21(11-15)27-3/h4-12H,1-3H3/b9-8+.
What are the key properties of [2-[(E)-2-(4-acetyloxy-3-iodo-5-methoxyphenyl)ethenyl]quinolin-4-yl] acetate?
[2-[(E)-2-(4-acetyloxy-3-iodo-5-methoxyphenyl)ethenyl]quinolin-4-yl] acetate has a molecular weight of 503.29 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-(4-acetyloxy-3-iodo-5-methoxyphenyl)ethenyl]quinolin-4-yl] acetate is sourced from PubChem (CID 26366882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).