1-bromo-4-chlorobenzene;4-chloro-1-(4-chlorophenoxy)-2-methoxybenzene;4-chloro-2-methoxyphenol

C26H21BrCl4O4 — CID 159640967

IUPAC1-bromo-4-chlorobenzene;4-chloro-1-(4-chlorophenoxy)-2-methoxybenzene;4-chloro-2-methoxyphenol
SMILESCOc1cc(Cl)ccc1O.COc1cc(Cl)ccc1Oc1ccc(Cl)cc1.Clc1ccc(Br)cc1
InChIInChI=1S/C13H10Cl2O2.C7H7ClO2.C6H4BrCl/c1-16-13-8-10(15)4-7-12(13)17-11-5-2-9(14)3-6-11;1-10-7-4-5(8)2-3-6(7)9;7-5-1-3-6(8)4-2-5/h2-8H,1H3;2-4,9H,1H3;1-4H
InChIKeyMQIQZLYRCRAQCS-UHFFFAOYSA-N
MW619.17 g/mol
LogP9.95
Rot. Bonds4

About 1-bromo-4-chlorobenzene;4-chloro-1-(4-chlorophenoxy)-2-methoxybenzene;4-chloro-2-methoxyphenol

1-bromo-4-chlorobenzene;4-chloro-1-(4-chlorophenoxy)-2-methoxybenzene;4-chloro-2-methoxyphenol (PubChem CID 159640967) has the molecular formula C26H21BrCl4O4 and a molecular weight of 619.17 g/mol. Its IUPAC name is 1-bromo-4-chlorobenzene;4-chloro-1-(4-chlorophenoxy)-2-methoxybenzene;4-chloro-2-methoxyphenol.

Molecular Properties

Compound Name1-bromo-4-chlorobenzene;4-chloro-1-(4-chlorophenoxy)-2-methoxybenzene;4-chloro-2-methoxyphenol
PubChem CID159640967
Molecular FormulaC26H21BrCl4O4
Molecular Weight619.17 g/mol
Exact Mass615.94
IUPAC Name1-bromo-4-chlorobenzene;4-chloro-1-(4-chlorophenoxy)-2-methoxybenzene;4-chloro-2-methoxyphenol
SMILESCOc1cc(Cl)ccc1O.COc1cc(Cl)ccc1Oc1ccc(Cl)cc1.Clc1ccc(Br)cc1
InChIInChI=1S/C13H10Cl2O2.C7H7ClO2.C6H4BrCl/c1-16-13-8-10(15)4-7-12(13)17-11-5-2-9(14)3-6-11;1-10-7-4-5(8)2-3-6(7)9;7-5-1-3-6(8)4-2-5/h2-8H,1H3;2-4,9H,1H3;1-4H
InChIKeyMQIQZLYRCRAQCS-UHFFFAOYSA-N
XLogP9.95
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.17
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chlorobenzene;4-chloro-1-(4-chlorophenoxy)-2-methoxybenzene;4-chloro-2-methoxyphenol?
The IUPAC name of 1-bromo-4-chlorobenzene;4-chloro-1-(4-chlorophenoxy)-2-methoxybenzene;4-chloro-2-methoxyphenol (CID 159640967) is 1-bromo-4-chlorobenzene;4-chloro-1-(4-chlorophenoxy)-2-methoxybenzene;4-chloro-2-methoxyphenol.
What is the SMILES notation for 1-bromo-4-chlorobenzene;4-chloro-1-(4-chlorophenoxy)-2-methoxybenzene;4-chloro-2-methoxyphenol?
The canonical SMILES for 1-bromo-4-chlorobenzene;4-chloro-1-(4-chlorophenoxy)-2-methoxybenzene;4-chloro-2-methoxyphenol is COc1cc(Cl)ccc1O.COc1cc(Cl)ccc1Oc1ccc(Cl)cc1.Clc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-chlorobenzene;4-chloro-1-(4-chlorophenoxy)-2-methoxybenzene;4-chloro-2-methoxyphenol?
The InChIKey is MQIQZLYRCRAQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2O2.C7H7ClO2.C6H4BrCl/c1-16-13-8-10(15)4-7-12(13)17-11-5-2-9(14)3-6-11;1-10-7-4-5(8)2-3-6(7)9;7-5-1-3-6(8)4-2-5/h2-8H,1H3;2-4,9H,1H3;1-4H.
What are the key properties of 1-bromo-4-chlorobenzene;4-chloro-1-(4-chlorophenoxy)-2-methoxybenzene;4-chloro-2-methoxyphenol?
1-bromo-4-chlorobenzene;4-chloro-1-(4-chlorophenoxy)-2-methoxybenzene;4-chloro-2-methoxyphenol has a molecular weight of 619.17 g/mol, XLogP of 9.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chlorobenzene;4-chloro-1-(4-chlorophenoxy)-2-methoxybenzene;4-chloro-2-methoxyphenol is sourced from PubChem (CID 159640967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).