[2-bromo-4-(1-bromoethyl)phenyl]-(4-chloro-3-methoxyphenyl)methanone

C16H13Br2ClO2 — CID 146252011

IUPAC[2-bromo-4-(1-bromoethyl)phenyl]-(4-chloro-3-methoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccc(C(C)Br)cc2Br)ccc1Cl
InChIInChI=1S/C16H13Br2ClO2/c1-9(17)10-3-5-12(13(18)7-10)16(20)11-4-6-14(19)15(8-11)21-2/h3-9H,1-2H3
InChIKeyKWMGFIYDLPTIHK-UHFFFAOYSA-N
MW432.54 g/mol
LogP5.80
Rot. Bonds4

About [2-bromo-4-(1-bromoethyl)phenyl]-(4-chloro-3-methoxyphenyl)methanone

[2-bromo-4-(1-bromoethyl)phenyl]-(4-chloro-3-methoxyphenyl)methanone (PubChem CID 146252011) has the molecular formula C16H13Br2ClO2 and a molecular weight of 432.54 g/mol. Its IUPAC name is [2-bromo-4-(1-bromoethyl)phenyl]-(4-chloro-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[2-bromo-4-(1-bromoethyl)phenyl]-(4-chloro-3-methoxyphenyl)methanone
PubChem CID146252011
Molecular FormulaC16H13Br2ClO2
Molecular Weight432.54 g/mol
Exact Mass429.90
IUPAC Name[2-bromo-4-(1-bromoethyl)phenyl]-(4-chloro-3-methoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccc(C(C)Br)cc2Br)ccc1Cl
InChIInChI=1S/C16H13Br2ClO2/c1-9(17)10-3-5-12(13(18)7-10)16(20)11-4-6-14(19)15(8-11)21-2/h3-9H,1-2H3
InChIKeyKWMGFIYDLPTIHK-UHFFFAOYSA-N
XLogP5.80
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 ≤ 55.80
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

(4-chloro-3-methoxyphenyl)-(2,4-dibromophenyl)methanone
CID 107944607
[2-bromo-4-(1-bromoethyl)phenyl]-(4-chlorophenyl)methanone
CID 139493893
(2-bromo-4-chlorophenyl)-(3,4-dimethoxyphenyl)methanone
CID 107987119
(3-bromo-4-chlorophenyl)-(2,4-dimethoxyphenyl)methanone
CID 115565794
(3-bromo-4-fluorophenyl)-(4-chloro-3-methoxyphenyl)methanone
CID 82809769
(3-bromo-4-chlorophenyl)-(2,5-dichloro-4-methoxyphenyl)methanone
CID 107998395
(4-chloro-3-methoxyphenyl)-(2-methoxy-5-methylphenyl)methanone
CID 115781862
(4-chloro-3-methoxyphenyl)-(2-methylsulfanylphenyl)methanone
CID 115781785
[2-bromo-4-(dibromomethyl)phenyl]-(4-chlorophenyl)methanone
CID 134514418
(4-bromo-2,6-difluorophenyl)-(4-chloro-3-methoxyphenyl)methanone
CID 115781775
(4-chloro-3-methoxyphenyl)-(2,5-dimethylphenyl)methanone
CID 115781783
(4-bromo-2,5-dimethoxyphenyl)-(3,4-dichlorophenyl)methanone
CID 105056345

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(1-bromoethyl)phenyl]-(4-chloro-3-methoxyphenyl)methanone?
The IUPAC name of [2-bromo-4-(1-bromoethyl)phenyl]-(4-chloro-3-methoxyphenyl)methanone (CID 146252011) is [2-bromo-4-(1-bromoethyl)phenyl]-(4-chloro-3-methoxyphenyl)methanone.
What is the SMILES notation for [2-bromo-4-(1-bromoethyl)phenyl]-(4-chloro-3-methoxyphenyl)methanone?
The canonical SMILES for [2-bromo-4-(1-bromoethyl)phenyl]-(4-chloro-3-methoxyphenyl)methanone is COc1cc(C(=O)c2ccc(C(C)Br)cc2Br)ccc1Cl.
What is the InChIKey of [2-bromo-4-(1-bromoethyl)phenyl]-(4-chloro-3-methoxyphenyl)methanone?
The InChIKey is KWMGFIYDLPTIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2ClO2/c1-9(17)10-3-5-12(13(18)7-10)16(20)11-4-6-14(19)15(8-11)21-2/h3-9H,1-2H3.
What are the key properties of [2-bromo-4-(1-bromoethyl)phenyl]-(4-chloro-3-methoxyphenyl)methanone?
[2-bromo-4-(1-bromoethyl)phenyl]-(4-chloro-3-methoxyphenyl)methanone has a molecular weight of 432.54 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(1-bromoethyl)phenyl]-(4-chloro-3-methoxyphenyl)methanone is sourced from PubChem (CID 146252011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).