[4-bromo-2-methoxy-6-(2-quinolin-2-ylethenyl)phenyl] acetate

C20H16BrNO3 — CID 2953724

IUPAC[4-bromo-2-methoxy-6-(2-quinolin-2-ylethenyl)phenyl] acetate
SMILESCOc1cc(Br)cc(C=Cc2ccc3ccccc3n2)c1OC(C)=O
InChIInChI=1S/C20H16BrNO3/c1-13(23)25-20-15(11-16(21)12-19(20)24-2)8-10-17-9-7-14-5-3-4-6-18(14)22-17/h3-12H,1-2H3
InChIKeyAXHGKEXNNZWCGS-UHFFFAOYSA-N
MW398.26 g/mol
LogP5.10
Rot. Bonds4

About [4-bromo-2-methoxy-6-(2-quinolin-2-ylethenyl)phenyl] acetate

[4-bromo-2-methoxy-6-(2-quinolin-2-ylethenyl)phenyl] acetate (PubChem CID 2953724) has the molecular formula C20H16BrNO3 and a molecular weight of 398.26 g/mol. Its IUPAC name is [4-bromo-2-methoxy-6-(2-quinolin-2-ylethenyl)phenyl] acetate.

Molecular Properties

Compound Name[4-bromo-2-methoxy-6-(2-quinolin-2-ylethenyl)phenyl] acetate
PubChem CID2953724
Molecular FormulaC20H16BrNO3
Molecular Weight398.26 g/mol
Exact Mass397.03
IUPAC Name[4-bromo-2-methoxy-6-(2-quinolin-2-ylethenyl)phenyl] acetate
SMILESCOc1cc(Br)cc(C=Cc2ccc3ccccc3n2)c1OC(C)=O
InChIInChI=1S/C20H16BrNO3/c1-13(23)25-20-15(11-16(21)12-19(20)24-2)8-10-17-9-7-14-5-3-4-6-18(14)22-17/h3-12H,1-2H3
InChIKeyAXHGKEXNNZWCGS-UHFFFAOYSA-N
XLogP5.10
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.26
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-bromo-4-chloro-6-[2-(8-methoxyquinolin-2-yl)ethenyl]phenyl] acetate
CID 2949467
[2-[(E)-2-(2-acetyloxy-3-methoxyphenyl)ethenyl]quinolin-8-yl] acetate
CID 7135840
[2,4-dichloro-6-[2-(8-methoxyquinolin-2-yl)ethenyl]phenyl] acetate
CID 2949472
2-methoxy-5-[(E)-2-quinolin-2-ylethenyl]phenol
CID 5474190
2-[(E)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)ethenyl]quinolin-8-ol
CID 135500758
[4-bromo-2-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]phenyl] acetate
CID 69157280
[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromo-6-methoxyphenyl] acetate
CID 126295910
[2-[(E)-2-(4-acetyloxy-3-iodo-5-methoxyphenyl)ethenyl]quinolin-4-yl] acetate
CID 26366882
2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]quinoline
CID 7945982
2-[(E)-2-(3-bromophenyl)ethenyl]quinoline
CID 5378705
methyl 3-quinolin-2-ylprop-2-enoate
CID 513392
2-[2-(2,3-dimethoxyphenyl)ethenyl]quinoline-6-carboxylic acid
CID 91943397

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-methoxy-6-(2-quinolin-2-ylethenyl)phenyl] acetate?
The IUPAC name of [4-bromo-2-methoxy-6-(2-quinolin-2-ylethenyl)phenyl] acetate (CID 2953724) is [4-bromo-2-methoxy-6-(2-quinolin-2-ylethenyl)phenyl] acetate.
What is the SMILES notation for [4-bromo-2-methoxy-6-(2-quinolin-2-ylethenyl)phenyl] acetate?
The canonical SMILES for [4-bromo-2-methoxy-6-(2-quinolin-2-ylethenyl)phenyl] acetate is COc1cc(Br)cc(C=Cc2ccc3ccccc3n2)c1OC(C)=O.
What is the InChIKey of [4-bromo-2-methoxy-6-(2-quinolin-2-ylethenyl)phenyl] acetate?
The InChIKey is AXHGKEXNNZWCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO3/c1-13(23)25-20-15(11-16(21)12-19(20)24-2)8-10-17-9-7-14-5-3-4-6-18(14)22-17/h3-12H,1-2H3.
What are the key properties of [4-bromo-2-methoxy-6-(2-quinolin-2-ylethenyl)phenyl] acetate?
[4-bromo-2-methoxy-6-(2-quinolin-2-ylethenyl)phenyl] acetate has a molecular weight of 398.26 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-methoxy-6-(2-quinolin-2-ylethenyl)phenyl] acetate is sourced from PubChem (CID 2953724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).