[2-[2-(4-acetyloxyquinolin-2-yl)ethenyl]-4-chlorophenyl] acetate

C21H16ClNO4 — CID 2961401

IUPAC[2-[2-(4-acetyloxyquinolin-2-yl)ethenyl]-4-chlorophenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)cc1C=Cc1cc(OC(C)=O)c2ccccc2n1
InChIInChI=1S/C21H16ClNO4/c1-13(24)26-20-10-8-16(22)11-15(20)7-9-17-12-21(27-14(2)25)18-5-3-4-6-19(18)23-17/h3-12H,1-2H3
InChIKeyVPBYNKVQJKAWNJ-UHFFFAOYSA-N
MW381.82 g/mol
LogP4.91
Rot. Bonds4

About [2-[2-(4-acetyloxyquinolin-2-yl)ethenyl]-4-chlorophenyl] acetate

[2-[2-(4-acetyloxyquinolin-2-yl)ethenyl]-4-chlorophenyl] acetate (PubChem CID 2961401) has the molecular formula C21H16ClNO4 and a molecular weight of 381.82 g/mol. Its IUPAC name is [2-[2-(4-acetyloxyquinolin-2-yl)ethenyl]-4-chlorophenyl] acetate.

Molecular Properties

Compound Name[2-[2-(4-acetyloxyquinolin-2-yl)ethenyl]-4-chlorophenyl] acetate
PubChem CID2961401
Molecular FormulaC21H16ClNO4
Molecular Weight381.82 g/mol
Exact Mass381.08
IUPAC Name[2-[2-(4-acetyloxyquinolin-2-yl)ethenyl]-4-chlorophenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)cc1C=Cc1cc(OC(C)=O)c2ccccc2n1
InChIInChI=1S/C21H16ClNO4/c1-13(24)26-20-10-8-16(22)11-15(20)7-9-17-12-21(27-14(2)25)18-5-3-4-6-19(18)23-17/h3-12H,1-2H3
InChIKeyVPBYNKVQJKAWNJ-UHFFFAOYSA-N
XLogP4.91
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(Z)-2-(2-bromophenyl)ethenyl]-4-chlorophenyl] acetate
CID 124566459
[2-[(E)-2-(4-acetyloxy-3-iodo-5-methoxyphenyl)ethenyl]quinolin-4-yl] acetate
CID 26366882
CID 89138557
CID 89138557
[4-chloro-2-[(E)-2-[8-[(2-chlorophenyl)methoxy]quinolin-2-yl]ethenyl]phenyl] acetate
CID 6019443
(6-chloro-4-phenylquinolin-3-yl) acetate
CID 174381522
[4-chloro-2-[4-(4-methylphenyl)quinazolin-2-yl]phenyl] acetate
CID 146165991
2-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-4-carboxylic acid
CID 7720796
4-[(E)-2-(4-chlorophenyl)ethenyl]-2-[(E)-2-(2,4-dichlorophenyl)ethenyl]quinoline
CID 175683957
[4-bromo-2-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]phenyl] acetate
CID 69157280
2-[(E)-2-(2-chlorophenyl)ethenyl]quinoline-4-carboxylate
CID 7918900
(4-formylnaphthalen-1-yl) acetate
CID 15584813
(2-chloroquinolin-3-yl) acetate
CID 175423972

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-acetyloxyquinolin-2-yl)ethenyl]-4-chlorophenyl] acetate?
The IUPAC name of [2-[2-(4-acetyloxyquinolin-2-yl)ethenyl]-4-chlorophenyl] acetate (CID 2961401) is [2-[2-(4-acetyloxyquinolin-2-yl)ethenyl]-4-chlorophenyl] acetate.
What is the SMILES notation for [2-[2-(4-acetyloxyquinolin-2-yl)ethenyl]-4-chlorophenyl] acetate?
The canonical SMILES for [2-[2-(4-acetyloxyquinolin-2-yl)ethenyl]-4-chlorophenyl] acetate is CC(=O)Oc1ccc(Cl)cc1C=Cc1cc(OC(C)=O)c2ccccc2n1.
What is the InChIKey of [2-[2-(4-acetyloxyquinolin-2-yl)ethenyl]-4-chlorophenyl] acetate?
The InChIKey is VPBYNKVQJKAWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO4/c1-13(24)26-20-10-8-16(22)11-15(20)7-9-17-12-21(27-14(2)25)18-5-3-4-6-19(18)23-17/h3-12H,1-2H3.
What are the key properties of [2-[2-(4-acetyloxyquinolin-2-yl)ethenyl]-4-chlorophenyl] acetate?
[2-[2-(4-acetyloxyquinolin-2-yl)ethenyl]-4-chlorophenyl] acetate has a molecular weight of 381.82 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-acetyloxyquinolin-2-yl)ethenyl]-4-chlorophenyl] acetate is sourced from PubChem (CID 2961401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).