4-benzyl-3,5-dibromo-2,6-dihydroxybenzoic acid

C14H10Br2O4 — CID 3024851

IUPAC4-benzyl-3,5-dibromo-2,6-dihydroxybenzoic acid
SMILESO=C(O)c1c(O)c(Br)c(Cc2ccccc2)c(Br)c1O
InChIInChI=1S/C14H10Br2O4/c15-10-8(6-7-4-2-1-3-5-7)11(16)13(18)9(12(10)17)14(19)20/h1-5,17-18H,6H2,(H,19,20)
InChIKeyTXVVURSBMDUWGZ-UHFFFAOYSA-N
MW402.04 g/mol
LogP3.91
Rot. Bonds3

About 4-benzyl-3,5-dibromo-2,6-dihydroxybenzoic acid

4-benzyl-3,5-dibromo-2,6-dihydroxybenzoic acid (PubChem CID 3024851) has the molecular formula C14H10Br2O4 and a molecular weight of 402.04 g/mol. Its IUPAC name is 4-benzyl-3,5-dibromo-2,6-dihydroxybenzoic acid.

Molecular Properties

Compound Name4-benzyl-3,5-dibromo-2,6-dihydroxybenzoic acid
PubChem CID3024851
Molecular FormulaC14H10Br2O4
Molecular Weight402.04 g/mol
Exact Mass399.89
IUPAC Name4-benzyl-3,5-dibromo-2,6-dihydroxybenzoic acid
SMILESO=C(O)c1c(O)c(Br)c(Cc2ccccc2)c(Br)c1O
InChIInChI=1S/C14H10Br2O4/c15-10-8(6-7-4-2-1-3-5-7)11(16)13(18)9(12(10)17)14(19)20/h1-5,17-18H,6H2,(H,19,20)
InChIKeyTXVVURSBMDUWGZ-UHFFFAOYSA-N
XLogP3.91
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.04
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3,5-dibromo-2,6-dihydroxybenzoic acid?
The IUPAC name of 4-benzyl-3,5-dibromo-2,6-dihydroxybenzoic acid (CID 3024851) is 4-benzyl-3,5-dibromo-2,6-dihydroxybenzoic acid.
What is the SMILES notation for 4-benzyl-3,5-dibromo-2,6-dihydroxybenzoic acid?
The canonical SMILES for 4-benzyl-3,5-dibromo-2,6-dihydroxybenzoic acid is O=C(O)c1c(O)c(Br)c(Cc2ccccc2)c(Br)c1O.
What is the InChIKey of 4-benzyl-3,5-dibromo-2,6-dihydroxybenzoic acid?
The InChIKey is TXVVURSBMDUWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2O4/c15-10-8(6-7-4-2-1-3-5-7)11(16)13(18)9(12(10)17)14(19)20/h1-5,17-18H,6H2,(H,19,20).
What are the key properties of 4-benzyl-3,5-dibromo-2,6-dihydroxybenzoic acid?
4-benzyl-3,5-dibromo-2,6-dihydroxybenzoic acid has a molecular weight of 402.04 g/mol, XLogP of 3.91, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3,5-dibromo-2,6-dihydroxybenzoic acid is sourced from PubChem (CID 3024851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).