[4-bromo-3-(4-methylphenyl)but-2-enyl] 2,4-dichlorobenzoate

C18H15BrCl2O2 — CID 54021558

IUPAC[4-bromo-3-(4-methylphenyl)but-2-enyl] 2,4-dichlorobenzoate
SMILESCc1ccc(C(=CCOC(=O)c2ccc(Cl)cc2Cl)CBr)cc1
InChIInChI=1S/C18H15BrCl2O2/c1-12-2-4-13(5-3-12)14(11-19)8-9-23-18(22)16-7-6-15(20)10-17(16)21/h2-8,10H,9,11H2,1H3
InChIKeyKZGPMRKVOBTDRR-UHFFFAOYSA-N
MW414.13 g/mol
LogP5.94
Rot. Bonds5

About [4-bromo-3-(4-methylphenyl)but-2-enyl] 2,4-dichlorobenzoate

[4-bromo-3-(4-methylphenyl)but-2-enyl] 2,4-dichlorobenzoate (PubChem CID 54021558) has the molecular formula C18H15BrCl2O2 and a molecular weight of 414.13 g/mol. Its IUPAC name is [4-bromo-3-(4-methylphenyl)but-2-enyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-bromo-3-(4-methylphenyl)but-2-enyl] 2,4-dichlorobenzoate
PubChem CID54021558
Molecular FormulaC18H15BrCl2O2
Molecular Weight414.13 g/mol
Exact Mass411.96
IUPAC Name[4-bromo-3-(4-methylphenyl)but-2-enyl] 2,4-dichlorobenzoate
SMILESCc1ccc(C(=CCOC(=O)c2ccc(Cl)cc2Cl)CBr)cc1
InChIInChI=1S/C18H15BrCl2O2/c1-12-2-4-13(5-3-12)14(11-19)8-9-23-18(22)16-7-6-15(20)10-17(16)21/h2-8,10H,9,11H2,1H3
InChIKeyKZGPMRKVOBTDRR-UHFFFAOYSA-N
XLogP5.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.13
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 2715251
[2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 95796841
(4-chlorophenyl)methyl 2,4-dichlorobenzoate
CID 962047
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7862809
[(E)-but-2-enyl] 4-chloro-2-hydroxybenzoate
CID 55562885
(4-bromophenyl)methyl 2,4-dichlorobenzoate
CID 1218346
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
[4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 5185562
prop-1-en-2-yl 2,4-dichlorobenzoate
CID 89323884
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 2,4-dichlorobenzoate
CID 9487871
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 18202404
(3-methoxycarbonylphenyl)methyl 2,4-dichlorobenzoate
CID 2953632

Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-(4-methylphenyl)but-2-enyl] 2,4-dichlorobenzoate?
The IUPAC name of [4-bromo-3-(4-methylphenyl)but-2-enyl] 2,4-dichlorobenzoate (CID 54021558) is [4-bromo-3-(4-methylphenyl)but-2-enyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [4-bromo-3-(4-methylphenyl)but-2-enyl] 2,4-dichlorobenzoate?
The canonical SMILES for [4-bromo-3-(4-methylphenyl)but-2-enyl] 2,4-dichlorobenzoate is Cc1ccc(C(=CCOC(=O)c2ccc(Cl)cc2Cl)CBr)cc1.
What is the InChIKey of [4-bromo-3-(4-methylphenyl)but-2-enyl] 2,4-dichlorobenzoate?
The InChIKey is KZGPMRKVOBTDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrCl2O2/c1-12-2-4-13(5-3-12)14(11-19)8-9-23-18(22)16-7-6-15(20)10-17(16)21/h2-8,10H,9,11H2,1H3.
What are the key properties of [4-bromo-3-(4-methylphenyl)but-2-enyl] 2,4-dichlorobenzoate?
[4-bromo-3-(4-methylphenyl)but-2-enyl] 2,4-dichlorobenzoate has a molecular weight of 414.13 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-(4-methylphenyl)but-2-enyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 54021558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).