5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid

C18H19BrO8 — CID 158809754

IUPAC5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid
SMILESCOc1cc(OC)c(C(=O)O)cc1Br.COc1ccc(C(=O)O)c(OC)c1
InChIInChI=1S/C9H9BrO4.C9H10O4/c1-13-7-4-8(14-2)6(10)3-5(7)9(11)12;1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-4H,1-2H3,(H,11,12);3-5H,1-2H3,(H,10,11)
InChIKeyIUNKJNXNTSYMOO-UHFFFAOYSA-N
MW443.25 g/mol
LogP3.57
Rot. Bonds6

About 5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid

5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid (PubChem CID 158809754) has the molecular formula C18H19BrO8 and a molecular weight of 443.25 g/mol. Its IUPAC name is 5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid.

Molecular Properties

Compound Name5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid
PubChem CID158809754
Molecular FormulaC18H19BrO8
Molecular Weight443.25 g/mol
Exact Mass442.03
IUPAC Name5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid
SMILESCOc1cc(OC)c(C(=O)O)cc1Br.COc1ccc(C(=O)O)c(OC)c1
InChIInChI=1S/C9H9BrO4.C9H10O4/c1-13-7-4-8(14-2)6(10)3-5(7)9(11)12;1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-4H,1-2H3,(H,11,12);3-5H,1-2H3,(H,10,11)
InChIKeyIUNKJNXNTSYMOO-UHFFFAOYSA-N
XLogP3.57
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.25
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
4-bromo-2-(2-bromo-4-methoxyphenoxy)benzoic acid
CID 104707938
2-(2-bromo-4-methoxyphenoxy)-5-chlorobenzoic acid
CID 104706931
2,4-dimethoxybenzoate
CID 6947027
2-(2-bromoprop-2-enoxy)-4-methoxybenzoic acid
CID 61379603
2-but-2-enoxy-4-methoxybenzoic acid
CID 61379318
2-amino-5-(2-bromo-4-methoxyphenoxy)benzoic acid
CID 104708170
2-[(5-bromo-2-pyridinyl)methoxy]-4-methoxybenzoic acid
CID 104795960
1-(2,4-dimethoxyphenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione
CID 14018354
(4-bromophenyl) 2,4-dimethoxybenzoate
CID 47098117
2-(3,5-dichlorophenoxy)-4-methoxybenzoic acid
CID 81309181

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid?
The IUPAC name of 5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid (CID 158809754) is 5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid.
What is the SMILES notation for 5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid?
The canonical SMILES for 5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid is COc1cc(OC)c(C(=O)O)cc1Br.COc1ccc(C(=O)O)c(OC)c1.
What is the InChIKey of 5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid?
The InChIKey is IUNKJNXNTSYMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO4.C9H10O4/c1-13-7-4-8(14-2)6(10)3-5(7)9(11)12;1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-4H,1-2H3,(H,11,12);3-5H,1-2H3,(H,10,11).
What are the key properties of 5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid?
5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid has a molecular weight of 443.25 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid is sourced from PubChem (CID 158809754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).