3-(2,6-dibromo-4-methylphenoxy)-6-hydroxyphthalic acid

C15H10Br2O6 — CID 14644844

IUPAC3-(2,6-dibromo-4-methylphenoxy)-6-hydroxyphthalic acid
SMILESCc1cc(Br)c(Oc2ccc(O)c(C(=O)O)c2C(=O)O)c(Br)c1
InChIInChI=1S/C15H10Br2O6/c1-6-4-7(16)13(8(17)5-6)23-10-3-2-9(18)11(14(19)20)12(10)15(21)22/h2-5,18H,1H3,(H,19,20)(H,21,22)
InChIKeyIJBCYMGEFYILBU-UHFFFAOYSA-N
MW446.05 g/mol
LogP4.41
Rot. Bonds4

About 3-(2,6-dibromo-4-methylphenoxy)-6-hydroxyphthalic acid

3-(2,6-dibromo-4-methylphenoxy)-6-hydroxyphthalic acid (PubChem CID 14644844) has the molecular formula C15H10Br2O6 and a molecular weight of 446.05 g/mol. Its IUPAC name is 3-(2,6-dibromo-4-methylphenoxy)-6-hydroxyphthalic acid.

Molecular Properties

Compound Name3-(2,6-dibromo-4-methylphenoxy)-6-hydroxyphthalic acid
PubChem CID14644844
Molecular FormulaC15H10Br2O6
Molecular Weight446.05 g/mol
Exact Mass443.88
IUPAC Name3-(2,6-dibromo-4-methylphenoxy)-6-hydroxyphthalic acid
SMILESCc1cc(Br)c(Oc2ccc(O)c(C(=O)O)c2C(=O)O)c(Br)c1
InChIInChI=1S/C15H10Br2O6/c1-6-4-7(16)13(8(17)5-6)23-10-3-2-9(18)11(14(19)20)12(10)15(21)22/h2-5,18H,1H3,(H,19,20)(H,21,22)
InChIKeyIJBCYMGEFYILBU-UHFFFAOYSA-N
XLogP4.41
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.05
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-dihydroxyphthalic acid;5-methylbenzene-1,3-diamine
CID 135187783
2-bromo-6-methoxy-4-methylbenzoic acid
CID 84802763
2-bromo-6-(4-chloro-2,6-dimethylphenoxy)benzoic acid
CID 114888598
4-(2-bromo-4-methylphenoxy)-3,5-difluorobenzoic acid
CID 63461641
2-bromo-6-hydroxy-3-methylbenzoic acid
CID 84794088
2-(2-carboxy-3-hydroxyphenoxy)-6-hydroxybenzoic acid
CID 18628402
2-bromo-6-fluoro-4-methylbenzoic acid
CID 119019979
2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid
CID 63513152
3,6-dihydroxy-2-methoxybenzoic acid
CID 15647609
6-bromo-2,3-dimethoxybenzoic acid
CID 11054430
2-bromo-6-(5-methyl-2-nitrophenoxy)benzoic acid
CID 114888655
2-bromo-6-(4-bromo-2,5-dichlorophenoxy)benzoic acid
CID 107661502

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dibromo-4-methylphenoxy)-6-hydroxyphthalic acid?
The IUPAC name of 3-(2,6-dibromo-4-methylphenoxy)-6-hydroxyphthalic acid (CID 14644844) is 3-(2,6-dibromo-4-methylphenoxy)-6-hydroxyphthalic acid.
What is the SMILES notation for 3-(2,6-dibromo-4-methylphenoxy)-6-hydroxyphthalic acid?
The canonical SMILES for 3-(2,6-dibromo-4-methylphenoxy)-6-hydroxyphthalic acid is Cc1cc(Br)c(Oc2ccc(O)c(C(=O)O)c2C(=O)O)c(Br)c1.
What is the InChIKey of 3-(2,6-dibromo-4-methylphenoxy)-6-hydroxyphthalic acid?
The InChIKey is IJBCYMGEFYILBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2O6/c1-6-4-7(16)13(8(17)5-6)23-10-3-2-9(18)11(14(19)20)12(10)15(21)22/h2-5,18H,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-(2,6-dibromo-4-methylphenoxy)-6-hydroxyphthalic acid?
3-(2,6-dibromo-4-methylphenoxy)-6-hydroxyphthalic acid has a molecular weight of 446.05 g/mol, XLogP of 4.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dibromo-4-methylphenoxy)-6-hydroxyphthalic acid is sourced from PubChem (CID 14644844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).