[4-[1,2-dibromo-2-(4-chlorophenyl)ethyl]phenyl] acetate

C16H13Br2ClO2 — CID 10622623

IUPAC[4-[1,2-dibromo-2-(4-chlorophenyl)ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(Br)C(Br)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13Br2ClO2/c1-10(20)21-14-8-4-12(5-9-14)16(18)15(17)11-2-6-13(19)7-3-11/h2-9,15-16H,1H3
InChIKeyFGLFCQGAAQJXAY-UHFFFAOYSA-N
MW432.54 g/mol
LogP5.84
Rot. Bonds4

About [4-[1,2-dibromo-2-(4-chlorophenyl)ethyl]phenyl] acetate

[4-[1,2-dibromo-2-(4-chlorophenyl)ethyl]phenyl] acetate (PubChem CID 10622623) has the molecular formula C16H13Br2ClO2 and a molecular weight of 432.54 g/mol. Its IUPAC name is [4-[1,2-dibromo-2-(4-chlorophenyl)ethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[1,2-dibromo-2-(4-chlorophenyl)ethyl]phenyl] acetate
PubChem CID10622623
Molecular FormulaC16H13Br2ClO2
Molecular Weight432.54 g/mol
Exact Mass429.90
IUPAC Name[4-[1,2-dibromo-2-(4-chlorophenyl)ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(Br)C(Br)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13Br2ClO2/c1-10(20)21-14-8-4-12(5-9-14)16(18)15(17)11-2-6-13(19)7-3-11/h2-9,15-16H,1H3
InChIKeyFGLFCQGAAQJXAY-UHFFFAOYSA-N
XLogP5.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) acetate
CID 13410
[4-(1,2,2-tribromoethyl)phenyl] acetate
CID 175423207
3,4-dibromo-4-(4-chlorophenyl)butan-2-one
CID 3755690
[4-(1-chloro-1-oxopropan-2-yl)phenyl] acetate
CID 175136298
3-(4-acetyloxyphenyl)-3-bromopropanoic acid
CID 164670147
[4-(1-fluoroethyl)phenyl] acetate
CID 90646044
(4-chlorophenyl) 2-oxopropanoate
CID 22420053
[4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate
CID 139697360
[4-(1-hydroperoxyethyl)phenyl] acetate
CID 59899885
(4-chlorophenyl) 2-bromobutanoate
CID 54235424
[4-(1-acetyloxy-2-oxopropyl)phenyl] acetate
CID 70499233
methyl 2-[(4-chlorophenoxy)carbonylamino]-3-oxobutanoate
CID 139842672

Frequently Asked Questions

What is the IUPAC name of [4-[1,2-dibromo-2-(4-chlorophenyl)ethyl]phenyl] acetate?
The IUPAC name of [4-[1,2-dibromo-2-(4-chlorophenyl)ethyl]phenyl] acetate (CID 10622623) is [4-[1,2-dibromo-2-(4-chlorophenyl)ethyl]phenyl] acetate.
What is the SMILES notation for [4-[1,2-dibromo-2-(4-chlorophenyl)ethyl]phenyl] acetate?
The canonical SMILES for [4-[1,2-dibromo-2-(4-chlorophenyl)ethyl]phenyl] acetate is CC(=O)Oc1ccc(C(Br)C(Br)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[1,2-dibromo-2-(4-chlorophenyl)ethyl]phenyl] acetate?
The InChIKey is FGLFCQGAAQJXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2ClO2/c1-10(20)21-14-8-4-12(5-9-14)16(18)15(17)11-2-6-13(19)7-3-11/h2-9,15-16H,1H3.
What are the key properties of [4-[1,2-dibromo-2-(4-chlorophenyl)ethyl]phenyl] acetate?
[4-[1,2-dibromo-2-(4-chlorophenyl)ethyl]phenyl] acetate has a molecular weight of 432.54 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,2-dibromo-2-(4-chlorophenyl)ethyl]phenyl] acetate is sourced from PubChem (CID 10622623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).