[4-[2-[8-[(4-chlorophenyl)methoxy]quinolin-2-yl]ethenyl]-2-iodo-6-methoxyphenyl] acetate

C27H21ClINO4 — CID 3540114

IUPAC[4-[2-[8-[(4-chlorophenyl)methoxy]quinolin-2-yl]ethenyl]-2-iodo-6-methoxyphenyl] acetate
SMILESCOc1cc(C=Cc2ccc3cccc(OCc4ccc(Cl)cc4)c3n2)cc(I)c1OC(C)=O
InChIInChI=1S/C27H21ClINO4/c1-17(31)34-27-23(29)14-19(15-25(27)32-2)8-12-22-13-9-20-4-3-5-24(26(20)30-22)33-16-18-6-10-21(28)11-7-18/h3-15H,16H2,1-2H3
InChIKeyYKWUVRPAQPEARB-UHFFFAOYSA-N
MW585.83 g/mol
LogP7.18
Rot. Bonds7

About [4-[2-[8-[(4-chlorophenyl)methoxy]quinolin-2-yl]ethenyl]-2-iodo-6-methoxyphenyl] acetate

[4-[2-[8-[(4-chlorophenyl)methoxy]quinolin-2-yl]ethenyl]-2-iodo-6-methoxyphenyl] acetate (PubChem CID 3540114) has the molecular formula C27H21ClINO4 and a molecular weight of 585.83 g/mol. Its IUPAC name is [4-[2-[8-[(4-chlorophenyl)methoxy]quinolin-2-yl]ethenyl]-2-iodo-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[2-[8-[(4-chlorophenyl)methoxy]quinolin-2-yl]ethenyl]-2-iodo-6-methoxyphenyl] acetate
PubChem CID3540114
Molecular FormulaC27H21ClINO4
Molecular Weight585.83 g/mol
Exact Mass585.02
IUPAC Name[4-[2-[8-[(4-chlorophenyl)methoxy]quinolin-2-yl]ethenyl]-2-iodo-6-methoxyphenyl] acetate
SMILESCOc1cc(C=Cc2ccc3cccc(OCc4ccc(Cl)cc4)c3n2)cc(I)c1OC(C)=O
InChIInChI=1S/C27H21ClINO4/c1-17(31)34-27-23(29)14-19(15-25(27)32-2)8-12-22-13-9-20-4-3-5-24(26(20)30-22)33-16-18-6-10-21(28)11-7-18/h3-15H,16H2,1-2H3
InChIKeyYKWUVRPAQPEARB-UHFFFAOYSA-N
XLogP7.18
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.83
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxy-5-[2-(8-phenylmethoxyquinolin-2-yl)ethenyl]phenyl] acetate
CID 5055101
[2-[(E)-2-(3-acetyloxy-4-methoxyphenyl)ethenyl]quinolin-8-yl] acetate
CID 7135843
8-[(4-chlorophenyl)methoxy]-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinoline
CID 6301238
[2,4-dichloro-6-[2-(8-methoxyquinolin-2-yl)ethenyl]phenyl] acetate
CID 2949472
[2-bromo-4-chloro-6-[2-(8-methoxyquinolin-2-yl)ethenyl]phenyl] acetate
CID 2949467
2-[2-(3-chloro-4,5-dimethoxyphenyl)ethenyl]-8-methoxyquinoline
CID 2949244
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enamide
CID 91685137
[4-chloro-2-[(E)-2-[8-[(2-chlorophenyl)methoxy]quinolin-2-yl]ethenyl]phenyl] acetate
CID 6019443
[2-[(E)-2-(4-acetyloxy-3-iodo-5-methoxyphenyl)ethenyl]quinolin-4-yl] acetate
CID 26366882
[2-[(E)-2-(2-acetyloxy-3-methoxyphenyl)ethenyl]quinolin-8-yl] acetate
CID 7135840
[2-[(E)-2-phenylethenyl]quinolin-8-yl] acetate
CID 6475026
[2-[2-(3-fluorophenyl)ethenyl]quinolin-8-yl] acetate
CID 3518506

Frequently Asked Questions

What is the IUPAC name of [4-[2-[8-[(4-chlorophenyl)methoxy]quinolin-2-yl]ethenyl]-2-iodo-6-methoxyphenyl] acetate?
The IUPAC name of [4-[2-[8-[(4-chlorophenyl)methoxy]quinolin-2-yl]ethenyl]-2-iodo-6-methoxyphenyl] acetate (CID 3540114) is [4-[2-[8-[(4-chlorophenyl)methoxy]quinolin-2-yl]ethenyl]-2-iodo-6-methoxyphenyl] acetate.
What is the SMILES notation for [4-[2-[8-[(4-chlorophenyl)methoxy]quinolin-2-yl]ethenyl]-2-iodo-6-methoxyphenyl] acetate?
The canonical SMILES for [4-[2-[8-[(4-chlorophenyl)methoxy]quinolin-2-yl]ethenyl]-2-iodo-6-methoxyphenyl] acetate is COc1cc(C=Cc2ccc3cccc(OCc4ccc(Cl)cc4)c3n2)cc(I)c1OC(C)=O.
What is the InChIKey of [4-[2-[8-[(4-chlorophenyl)methoxy]quinolin-2-yl]ethenyl]-2-iodo-6-methoxyphenyl] acetate?
The InChIKey is YKWUVRPAQPEARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClINO4/c1-17(31)34-27-23(29)14-19(15-25(27)32-2)8-12-22-13-9-20-4-3-5-24(26(20)30-22)33-16-18-6-10-21(28)11-7-18/h3-15H,16H2,1-2H3.
What are the key properties of [4-[2-[8-[(4-chlorophenyl)methoxy]quinolin-2-yl]ethenyl]-2-iodo-6-methoxyphenyl] acetate?
[4-[2-[8-[(4-chlorophenyl)methoxy]quinolin-2-yl]ethenyl]-2-iodo-6-methoxyphenyl] acetate has a molecular weight of 585.83 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[8-[(4-chlorophenyl)methoxy]quinolin-2-yl]ethenyl]-2-iodo-6-methoxyphenyl] acetate is sourced from PubChem (CID 3540114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).