[2-[(Z)-2-(2-bromophenyl)ethenyl]-4-chlorophenyl] acetate

C16H12BrClO2 — CID 124566459

IUPAC[2-[(Z)-2-(2-bromophenyl)ethenyl]-4-chlorophenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)cc1/C=C\c1ccccc1Br
InChIInChI=1S/C16H12BrClO2/c1-11(19)20-16-9-8-14(18)10-13(16)7-6-12-4-2-3-5-15(12)17/h2-10H,1H3/b7-6-
InChIKeyRZELIUUDCHQPEY-SREVYHEPSA-N
MW351.63 g/mol
LogP5.20
Rot. Bonds3

About [2-[(Z)-2-(2-bromophenyl)ethenyl]-4-chlorophenyl] acetate

[2-[(Z)-2-(2-bromophenyl)ethenyl]-4-chlorophenyl] acetate (PubChem CID 124566459) has the molecular formula C16H12BrClO2 and a molecular weight of 351.63 g/mol. Its IUPAC name is [2-[(Z)-2-(2-bromophenyl)ethenyl]-4-chlorophenyl] acetate.

Molecular Properties

Compound Name[2-[(Z)-2-(2-bromophenyl)ethenyl]-4-chlorophenyl] acetate
PubChem CID124566459
Molecular FormulaC16H12BrClO2
Molecular Weight351.63 g/mol
Exact Mass349.97
IUPAC Name[2-[(Z)-2-(2-bromophenyl)ethenyl]-4-chlorophenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)cc1/C=C\c1ccccc1Br
InChIInChI=1S/C16H12BrClO2/c1-11(19)20-16-9-8-14(18)10-13(16)7-6-12-4-2-3-5-15(12)17/h2-10H,1H3/b7-6-
InChIKeyRZELIUUDCHQPEY-SREVYHEPSA-N
XLogP5.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.63
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-2-(2-bromophenyl)ethenyl]-4-chlorophenyl] acetate?
The IUPAC name of [2-[(Z)-2-(2-bromophenyl)ethenyl]-4-chlorophenyl] acetate (CID 124566459) is [2-[(Z)-2-(2-bromophenyl)ethenyl]-4-chlorophenyl] acetate.
What is the SMILES notation for [2-[(Z)-2-(2-bromophenyl)ethenyl]-4-chlorophenyl] acetate?
The canonical SMILES for [2-[(Z)-2-(2-bromophenyl)ethenyl]-4-chlorophenyl] acetate is CC(=O)Oc1ccc(Cl)cc1/C=C\c1ccccc1Br.
What is the InChIKey of [2-[(Z)-2-(2-bromophenyl)ethenyl]-4-chlorophenyl] acetate?
The InChIKey is RZELIUUDCHQPEY-SREVYHEPSA-N. The full InChI is InChI=1S/C16H12BrClO2/c1-11(19)20-16-9-8-14(18)10-13(16)7-6-12-4-2-3-5-15(12)17/h2-10H,1H3/b7-6-.
What are the key properties of [2-[(Z)-2-(2-bromophenyl)ethenyl]-4-chlorophenyl] acetate?
[2-[(Z)-2-(2-bromophenyl)ethenyl]-4-chlorophenyl] acetate has a molecular weight of 351.63 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-2-(2-bromophenyl)ethenyl]-4-chlorophenyl] acetate is sourced from PubChem (CID 124566459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).