1-(3-bromo-2,5-dichloro-6-methoxyphenyl)ethanone;1-(3,6-dichloro-2-methoxyphenyl)ethanone

C18H15BrCl4O4 — CID 158928110

IUPAC1-(3-bromo-2,5-dichloro-6-methoxyphenyl)ethanone;1-(3,6-dichloro-2-methoxyphenyl)ethanone
SMILESCOc1c(Cl)cc(Br)c(Cl)c1C(C)=O.COc1c(Cl)ccc(Cl)c1C(C)=O
InChIInChI=1S/C9H7BrCl2O2.C9H8Cl2O2/c1-4(13)7-8(12)5(10)3-6(11)9(7)14-2;1-5(12)8-6(10)3-4-7(11)9(8)13-2/h3H,1-2H3;3-4H,1-2H3
InChIKeyJIRSLDOBHPKMMC-UHFFFAOYSA-N
MW517.03 g/mol
LogP7.17
Rot. Bonds4

About 1-(3-bromo-2,5-dichloro-6-methoxyphenyl)ethanone;1-(3,6-dichloro-2-methoxyphenyl)ethanone

1-(3-bromo-2,5-dichloro-6-methoxyphenyl)ethanone;1-(3,6-dichloro-2-methoxyphenyl)ethanone (PubChem CID 158928110) has the molecular formula C18H15BrCl4O4 and a molecular weight of 517.03 g/mol. Its IUPAC name is 1-(3-bromo-2,5-dichloro-6-methoxyphenyl)ethanone;1-(3,6-dichloro-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-2,5-dichloro-6-methoxyphenyl)ethanone;1-(3,6-dichloro-2-methoxyphenyl)ethanone
PubChem CID158928110
Molecular FormulaC18H15BrCl4O4
Molecular Weight517.03 g/mol
Exact Mass513.89
IUPAC Name1-(3-bromo-2,5-dichloro-6-methoxyphenyl)ethanone;1-(3,6-dichloro-2-methoxyphenyl)ethanone
SMILESCOc1c(Cl)cc(Br)c(Cl)c1C(C)=O.COc1c(Cl)ccc(Cl)c1C(C)=O
InChIInChI=1S/C9H7BrCl2O2.C9H8Cl2O2/c1-4(13)7-8(12)5(10)3-6(11)9(7)14-2;1-5(12)8-6(10)3-4-7(11)9(8)13-2/h3H,1-2H3;3-4H,1-2H3
InChIKeyJIRSLDOBHPKMMC-UHFFFAOYSA-N
XLogP7.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-bromo-2,5-dichloro-6-methoxybenzoate
CID 118562173
1-(4-bromo-6-chloro-2,3-dimethoxyphenyl)ethanone
CID 117473741
1-(3-bromo-2,5-dichloro-6-hydroxyphenyl)ethanone;1-(3,6-dichloro-2-hydroxyphenyl)ethanone
CID 157233562
1-(3-chloro-2-methoxy-6-methylphenyl)ethanone
CID 84668544
3-bromo-5-chloro-2,6-dimethoxybenzoyl chloride
CID 13202164
2-acetyl-4-chloro-3-methoxybenzaldehyde
CID 171002186
carbonic acid;3,6-dichloro-2-methoxybenzoic acid
CID 175112629
azanium 3,6-dichloro-2-methoxybenzoate
CID 67127214
1-(3,6-dichloro-2-methoxyphenyl)propan-1-one
CID 123946716
1-(4-chloro-2,3-dimethoxyphenyl)ethanone
CID 84680566
1-(3-bromo-6-chloro-2-fluorophenyl)ethanone
CID 83409943
(3,6-dichloro-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 110755240

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,5-dichloro-6-methoxyphenyl)ethanone;1-(3,6-dichloro-2-methoxyphenyl)ethanone?
The IUPAC name of 1-(3-bromo-2,5-dichloro-6-methoxyphenyl)ethanone;1-(3,6-dichloro-2-methoxyphenyl)ethanone (CID 158928110) is 1-(3-bromo-2,5-dichloro-6-methoxyphenyl)ethanone;1-(3,6-dichloro-2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(3-bromo-2,5-dichloro-6-methoxyphenyl)ethanone;1-(3,6-dichloro-2-methoxyphenyl)ethanone?
The canonical SMILES for 1-(3-bromo-2,5-dichloro-6-methoxyphenyl)ethanone;1-(3,6-dichloro-2-methoxyphenyl)ethanone is COc1c(Cl)cc(Br)c(Cl)c1C(C)=O.COc1c(Cl)ccc(Cl)c1C(C)=O.
What is the InChIKey of 1-(3-bromo-2,5-dichloro-6-methoxyphenyl)ethanone;1-(3,6-dichloro-2-methoxyphenyl)ethanone?
The InChIKey is JIRSLDOBHPKMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrCl2O2.C9H8Cl2O2/c1-4(13)7-8(12)5(10)3-6(11)9(7)14-2;1-5(12)8-6(10)3-4-7(11)9(8)13-2/h3H,1-2H3;3-4H,1-2H3.
What are the key properties of 1-(3-bromo-2,5-dichloro-6-methoxyphenyl)ethanone;1-(3,6-dichloro-2-methoxyphenyl)ethanone?
1-(3-bromo-2,5-dichloro-6-methoxyphenyl)ethanone;1-(3,6-dichloro-2-methoxyphenyl)ethanone has a molecular weight of 517.03 g/mol, XLogP of 7.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,5-dichloro-6-methoxyphenyl)ethanone;1-(3,6-dichloro-2-methoxyphenyl)ethanone is sourced from PubChem (CID 158928110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).