[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate

C22H14BrClO3 — CID 6124621

IUPAC[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate
SMILESO=C(/C=C/c1cccc(OC(=O)c2ccccc2Br)c1)c1ccc(Cl)cc1
InChIInChI=1S/C22H14BrClO3/c23-20-7-2-1-6-19(20)22(26)27-18-5-3-4-15(14-18)8-13-21(25)16-9-11-17(24)12-10-16/h1-14H/b13-8+
InChIKeySIJWAQUPSWNNME-MDWZMJQESA-N
MW441.71 g/mol
LogP6.22
Rot. Bonds5

About [3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate

[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate (PubChem CID 6124621) has the molecular formula C22H14BrClO3 and a molecular weight of 441.71 g/mol. Its IUPAC name is [3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate
PubChem CID6124621
Molecular FormulaC22H14BrClO3
Molecular Weight441.71 g/mol
Exact Mass439.98
IUPAC Name[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate
SMILESO=C(/C=C/c1cccc(OC(=O)c2ccccc2Br)c1)c1ccc(Cl)cc1
InChIInChI=1S/C22H14BrClO3/c23-20-7-2-1-6-19(20)22(26)27-18-5-3-4-15(14-18)8-13-21(25)16-9-11-17(24)12-10-16/h1-14H/b13-8+
InChIKeySIJWAQUPSWNNME-MDWZMJQESA-N
XLogP6.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.71
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6124619
[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6124458
[3-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate
CID 3509711
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-chlorobenzoate
CID 5088603
[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-chlorobenzoate
CID 3475922
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
CID 3509938
[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
CID 6267434
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate
CID 3506208
[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6125806
(E)-3-(3-chlorophenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5377001
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-fluorobenzoate
CID 5087937
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate
CID 5088437

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate?
The IUPAC name of [3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate (CID 6124621) is [3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate.
What is the SMILES notation for [3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate?
The canonical SMILES for [3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate is O=C(/C=C/c1cccc(OC(=O)c2ccccc2Br)c1)c1ccc(Cl)cc1.
What is the InChIKey of [3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate?
The InChIKey is SIJWAQUPSWNNME-MDWZMJQESA-N. The full InChI is InChI=1S/C22H14BrClO3/c23-20-7-2-1-6-19(20)22(26)27-18-5-3-4-15(14-18)8-13-21(25)16-9-11-17(24)12-10-16/h1-14H/b13-8+.
What are the key properties of [3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate?
[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate has a molecular weight of 441.71 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 6124621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).