[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 2-bromobenzoate

C22H14BrClO3 — CID 6124619

IUPAC[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
SMILESO=C(/C=C/c1ccc(Cl)cc1)c1ccc(OC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C22H14BrClO3/c23-20-4-2-1-3-19(20)22(26)27-18-12-8-16(9-13-18)21(25)14-7-15-5-10-17(24)11-6-15/h1-14H/b14-7+
InChIKeyYGOQXWXLOHSNPR-VGOFMYFVSA-N
MW441.71 g/mol
LogP6.22
Rot. Bonds5

About [4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 2-bromobenzoate

[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 2-bromobenzoate (PubChem CID 6124619) has the molecular formula C22H14BrClO3 and a molecular weight of 441.71 g/mol. Its IUPAC name is [4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
PubChem CID6124619
Molecular FormulaC22H14BrClO3
Molecular Weight441.71 g/mol
Exact Mass439.98
IUPAC Name[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
SMILESO=C(/C=C/c1ccc(Cl)cc1)c1ccc(OC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C22H14BrClO3/c23-20-4-2-1-3-19(20)22(26)27-18-12-8-16(9-13-18)21(25)14-7-15-5-10-17(24)11-6-15/h1-14H/b14-7+
InChIKeyYGOQXWXLOHSNPR-VGOFMYFVSA-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

[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate
CID 6124621
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate
CID 3506208
[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6124458
[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6125806
[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate
CID 3535190
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234412
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate
CID 4659684
[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate
CID 6124116
[4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methylbenzoate
CID 5089286
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6125059
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3545269

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 2-bromobenzoate?
The IUPAC name of [4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 2-bromobenzoate (CID 6124619) is [4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 2-bromobenzoate.
What is the SMILES notation for [4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 2-bromobenzoate?
The canonical SMILES for [4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 2-bromobenzoate is O=C(/C=C/c1ccc(Cl)cc1)c1ccc(OC(=O)c2ccccc2Br)cc1.
What is the InChIKey of [4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 2-bromobenzoate?
The InChIKey is YGOQXWXLOHSNPR-VGOFMYFVSA-N. The full InChI is InChI=1S/C22H14BrClO3/c23-20-4-2-1-3-19(20)22(26)27-18-12-8-16(9-13-18)21(25)14-7-15-5-10-17(24)11-6-15/h1-14H/b14-7+.
What are the key properties of [4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 2-bromobenzoate?
[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]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 [4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 6124619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).