[2-bromo-4-chloro-6-[2-(8-methoxyquinolin-2-yl)ethenyl]phenyl] acetate

C20H15BrClNO3 — CID 2949467

IUPAC[2-bromo-4-chloro-6-[2-(8-methoxyquinolin-2-yl)ethenyl]phenyl] acetate
SMILESCOc1cccc2ccc(C=Cc3cc(Cl)cc(Br)c3OC(C)=O)nc12
InChIInChI=1S/C20H15BrClNO3/c1-12(24)26-20-14(10-15(22)11-17(20)21)7-9-16-8-6-13-4-3-5-18(25-2)19(13)23-16/h3-11H,1-2H3
InChIKeySATGXBNFTBDCKJ-UHFFFAOYSA-N
MW432.70 g/mol
LogP5.76
Rot. Bonds4

About [2-bromo-4-chloro-6-[2-(8-methoxyquinolin-2-yl)ethenyl]phenyl] acetate

[2-bromo-4-chloro-6-[2-(8-methoxyquinolin-2-yl)ethenyl]phenyl] acetate (PubChem CID 2949467) has the molecular formula C20H15BrClNO3 and a molecular weight of 432.70 g/mol. Its IUPAC name is [2-bromo-4-chloro-6-[2-(8-methoxyquinolin-2-yl)ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[2-bromo-4-chloro-6-[2-(8-methoxyquinolin-2-yl)ethenyl]phenyl] acetate
PubChem CID2949467
Molecular FormulaC20H15BrClNO3
Molecular Weight432.70 g/mol
Exact Mass430.99
IUPAC Name[2-bromo-4-chloro-6-[2-(8-methoxyquinolin-2-yl)ethenyl]phenyl] acetate
SMILESCOc1cccc2ccc(C=Cc3cc(Cl)cc(Br)c3OC(C)=O)nc12
InChIInChI=1S/C20H15BrClNO3/c1-12(24)26-20-14(10-15(22)11-17(20)21)7-9-16-8-6-13-4-3-5-18(25-2)19(13)23-16/h3-11H,1-2H3
InChIKeySATGXBNFTBDCKJ-UHFFFAOYSA-N
XLogP5.76
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.70
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-bromo-4-chloro-6-[2-(8-methoxyquinolin-2-yl)ethenyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2,4-dichloro-6-[2-(8-methoxyquinolin-2-yl)ethenyl]phenyl] acetate
CID 2949472
[2-[(E)-2-(2-acetyloxy-3-methoxyphenyl)ethenyl]quinolin-8-yl] acetate
CID 7135840
2-[(E)-2-(3-chlorophenyl)ethenyl]-8-methoxyquinoline
CID 7210372
[2-[(E)-2-(3-acetyloxy-4-methoxyphenyl)ethenyl]quinolin-8-yl] acetate
CID 7135843
[4-bromo-2-methoxy-6-(2-quinolin-2-ylethenyl)phenyl] acetate
CID 2953724
2-[2-(3-chloro-4,5-dimethoxyphenyl)ethenyl]-8-methoxyquinoline
CID 2949244
[2-[(E)-2-anthracen-9-ylethenyl]quinolin-8-yl] acetate
CID 141407531
[4-[2-[8-[(4-chlorophenyl)methoxy]quinolin-2-yl]ethenyl]-2-iodo-6-methoxyphenyl] acetate
CID 3540114
[2-[(E)-2-(6-chloro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-yl] acetate
CID 5350243
[4-chloro-2-[(E)-2-[8-[(2-chlorophenyl)methoxy]quinolin-2-yl]ethenyl]phenyl] acetate
CID 6019443
[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 [2-bromo-4-chloro-6-[2-(8-methoxyquinolin-2-yl)ethenyl]phenyl] acetate?
The IUPAC name of [2-bromo-4-chloro-6-[2-(8-methoxyquinolin-2-yl)ethenyl]phenyl] acetate (CID 2949467) is [2-bromo-4-chloro-6-[2-(8-methoxyquinolin-2-yl)ethenyl]phenyl] acetate.
What is the SMILES notation for [2-bromo-4-chloro-6-[2-(8-methoxyquinolin-2-yl)ethenyl]phenyl] acetate?
The canonical SMILES for [2-bromo-4-chloro-6-[2-(8-methoxyquinolin-2-yl)ethenyl]phenyl] acetate is COc1cccc2ccc(C=Cc3cc(Cl)cc(Br)c3OC(C)=O)nc12.
What is the InChIKey of [2-bromo-4-chloro-6-[2-(8-methoxyquinolin-2-yl)ethenyl]phenyl] acetate?
The InChIKey is SATGXBNFTBDCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrClNO3/c1-12(24)26-20-14(10-15(22)11-17(20)21)7-9-16-8-6-13-4-3-5-18(25-2)19(13)23-16/h3-11H,1-2H3.
What are the key properties of [2-bromo-4-chloro-6-[2-(8-methoxyquinolin-2-yl)ethenyl]phenyl] acetate?
[2-bromo-4-chloro-6-[2-(8-methoxyquinolin-2-yl)ethenyl]phenyl] acetate has a molecular weight of 432.70 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-chloro-6-[2-(8-methoxyquinolin-2-yl)ethenyl]phenyl] acetate is sourced from PubChem (CID 2949467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).