2,3,5-tribromo-4-chloro-6-(3,5-dibromo-2-methoxyphenoxy)phenol

C13H6Br5ClO3 — CID 133052539

IUPAC2,3,5-tribromo-4-chloro-6-(3,5-dibromo-2-methoxyphenoxy)phenol
SMILESCOc1c(Br)cc(Br)cc1Oc1c(O)c(Br)c(Br)c(Cl)c1Br
InChIInChI=1S/C13H6Br5ClO3/c1-21-12-5(15)2-4(14)3-6(12)22-13-9(18)10(19)7(16)8(17)11(13)20/h2-3,20H,1H3
InChIKeyVXHZXOQAKXSCOH-UHFFFAOYSA-N
MW645.16 g/mol
LogP7.66
Rot. Bonds3

About 2,3,5-tribromo-4-chloro-6-(3,5-dibromo-2-methoxyphenoxy)phenol

2,3,5-tribromo-4-chloro-6-(3,5-dibromo-2-methoxyphenoxy)phenol (PubChem CID 133052539) has the molecular formula C13H6Br5ClO3 and a molecular weight of 645.16 g/mol. Its IUPAC name is 2,3,5-tribromo-4-chloro-6-(3,5-dibromo-2-methoxyphenoxy)phenol.

Molecular Properties

Compound Name2,3,5-tribromo-4-chloro-6-(3,5-dibromo-2-methoxyphenoxy)phenol
PubChem CID133052539
Molecular FormulaC13H6Br5ClO3
Molecular Weight645.16 g/mol
Exact Mass639.59
IUPAC Name2,3,5-tribromo-4-chloro-6-(3,5-dibromo-2-methoxyphenoxy)phenol
SMILESCOc1c(Br)cc(Br)cc1Oc1c(O)c(Br)c(Br)c(Cl)c1Br
InChIInChI=1S/C13H6Br5ClO3/c1-21-12-5(15)2-4(14)3-6(12)22-13-9(18)10(19)7(16)8(17)11(13)20/h2-3,20H,1H3
InChIKeyVXHZXOQAKXSCOH-UHFFFAOYSA-N
XLogP7.66
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.16
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,5-dibromo-2-(3,5-dibromo-2-methoxyphenoxy)-3-methoxybenzene
CID 11978812
1,5-dibromo-3-(2,4-dibromophenoxy)-2-methoxybenzene
CID 15884894
3,5-dibromo-2-(2,3,5-tribromophenoxy)phenol
CID 102102664
5-bromo-2-chloro-1,3-dimethoxybenzene
CID 22557902
1,5-dibromo-3-(difluoromethoxy)-2-methoxybenzene
CID 119008038
2,6-dibromo-4-[2,6-dibromo-4-(2,4,6-tribromophenoxy)phenoxy]phenol
CID 58201830
2-bromo-5-chloro-6-methoxy-3-methylphenol
CID 84707480
2,4-dibromo-6-(2,6-dibromophenoxy)phenol
CID 125360388
2,4-dibromo-3-methoxy-6-methylphenol
CID 11822564
4-bromo-6-chloro-2-fluoro-3-methoxyphenol
CID 84805039
1,3,4-tribromo-2-chloro-5-methoxybenzene
CID 169336784
2,5-dibromo-4-(2,4,6-tribromophenoxy)phenol
CID 102420969

Frequently Asked Questions

What is the IUPAC name of 2,3,5-tribromo-4-chloro-6-(3,5-dibromo-2-methoxyphenoxy)phenol?
The IUPAC name of 2,3,5-tribromo-4-chloro-6-(3,5-dibromo-2-methoxyphenoxy)phenol (CID 133052539) is 2,3,5-tribromo-4-chloro-6-(3,5-dibromo-2-methoxyphenoxy)phenol.
What is the SMILES notation for 2,3,5-tribromo-4-chloro-6-(3,5-dibromo-2-methoxyphenoxy)phenol?
The canonical SMILES for 2,3,5-tribromo-4-chloro-6-(3,5-dibromo-2-methoxyphenoxy)phenol is COc1c(Br)cc(Br)cc1Oc1c(O)c(Br)c(Br)c(Cl)c1Br.
What is the InChIKey of 2,3,5-tribromo-4-chloro-6-(3,5-dibromo-2-methoxyphenoxy)phenol?
The InChIKey is VXHZXOQAKXSCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br5ClO3/c1-21-12-5(15)2-4(14)3-6(12)22-13-9(18)10(19)7(16)8(17)11(13)20/h2-3,20H,1H3.
What are the key properties of 2,3,5-tribromo-4-chloro-6-(3,5-dibromo-2-methoxyphenoxy)phenol?
2,3,5-tribromo-4-chloro-6-(3,5-dibromo-2-methoxyphenoxy)phenol has a molecular weight of 645.16 g/mol, XLogP of 7.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-tribromo-4-chloro-6-(3,5-dibromo-2-methoxyphenoxy)phenol is sourced from PubChem (CID 133052539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).