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

C22H14BrClO3 — CID 3506208

IUPAC[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate
SMILESO=C(C=Cc1ccccc1OC(=O)c1ccccc1Br)c1ccc(Cl)cc1
InChIInChI=1S/C22H14BrClO3/c23-19-7-3-2-6-18(19)22(26)27-21-8-4-1-5-16(21)11-14-20(25)15-9-12-17(24)13-10-15/h1-14H
InChIKeyGGBBMSWLFJOFMQ-UHFFFAOYSA-N
MW441.71 g/mol
LogP6.22
Rot. Bonds5

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

[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate (PubChem CID 3506208) has the molecular formula C22H14BrClO3 and a molecular weight of 441.71 g/mol. Its IUPAC name is [2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate
PubChem CID3506208
Molecular FormulaC22H14BrClO3
Molecular Weight441.71 g/mol
Exact Mass439.98
IUPAC Name[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate
SMILESO=C(C=Cc1ccccc1OC(=O)c1ccccc1Br)c1ccc(Cl)cc1
InChIInChI=1S/C22H14BrClO3/c23-19-7-3-2-6-18(19)22(26)27-21-8-4-1-5-16(21)11-14-20(25)15-9-12-17(24)13-10-15/h1-14H
InChIKeyGGBBMSWLFJOFMQ-UHFFFAOYSA-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

[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate
CID 6123955
[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6124619
[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234408
[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate
CID 6124621
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 5090250
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-methoxybenzoate
CID 5088439
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3545267
[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 6125318
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate
CID 3498257
1-(4-chlorophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 5240637
[3-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate
CID 3509711
[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6125806

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate?
The IUPAC name of [2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate (CID 3506208) is [2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate.
What is the SMILES notation for [2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate?
The canonical SMILES for [2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate is O=C(C=Cc1ccccc1OC(=O)c1ccccc1Br)c1ccc(Cl)cc1.
What is the InChIKey of [2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate?
The InChIKey is GGBBMSWLFJOFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrClO3/c23-19-7-3-2-6-18(19)22(26)27-21-8-4-1-5-16(21)11-14-20(25)15-9-12-17(24)13-10-15/h1-14H.
What are the key properties of [2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate?
[2-[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 [2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 3506208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).