2-[dibromo-(2-carboxyphenoxy)methoxy]benzoic acid

C15H10Br2O6 — CID 142693324

IUPAC2-[dibromo-(2-carboxyphenoxy)methoxy]benzoic acid
SMILESO=C(O)c1ccccc1OC(Br)(Br)Oc1ccccc1C(=O)O
InChIInChI=1S/C15H10Br2O6/c16-15(17,22-11-7-3-1-5-9(11)13(18)19)23-12-8-4-2-6-10(12)14(20)21/h1-8H,(H,18,19)(H,20,21)
InChIKeyWZQOVQSEKHBXBZ-UHFFFAOYSA-N
MW446.05 g/mol
LogP3.94
Rot. Bonds6

About 2-[dibromo-(2-carboxyphenoxy)methoxy]benzoic acid

2-[dibromo-(2-carboxyphenoxy)methoxy]benzoic acid (PubChem CID 142693324) has the molecular formula C15H10Br2O6 and a molecular weight of 446.05 g/mol. Its IUPAC name is 2-[dibromo-(2-carboxyphenoxy)methoxy]benzoic acid.

Molecular Properties

Compound Name2-[dibromo-(2-carboxyphenoxy)methoxy]benzoic acid
PubChem CID142693324
Molecular FormulaC15H10Br2O6
Molecular Weight446.05 g/mol
Exact Mass443.88
IUPAC Name2-[dibromo-(2-carboxyphenoxy)methoxy]benzoic acid
SMILESO=C(O)c1ccccc1OC(Br)(Br)Oc1ccccc1C(=O)O
InChIInChI=1S/C15H10Br2O6/c16-15(17,22-11-7-3-1-5-9(11)13(18)19)23-12-8-4-2-6-10(12)14(20)21/h1-8H,(H,18,19)(H,20,21)
InChIKeyWZQOVQSEKHBXBZ-UHFFFAOYSA-N
XLogP3.94
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.05
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;2-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 137455638
2-(2-cyanopropan-2-yloxy)benzoic acid
CID 67285473
2-(2-carboxyphenoxy)benzoic acid;ethene
CID 67642848
2-[2-(2-carboxyphenoxy)propan-2-yloxy]benzoic acid;decanedioic acid
CID 161061967
2-sulfooxybenzoic acid;sulfuric acid
CID 68615389
2-bis(2-carboxyphenoxy)phosphoryloxybenzoic acid
CID 23615741
2-phosphorosooxybenzoic acid
CID 69277449
benzoic acid;2-phenoxybenzoic acid
CID 160712085
carbonoperoxoic acid;phthalic acid
CID 87562877
2-[4-(2-carboxyphenoxy)octan-4-yloxy]benzoic acid
CID 170991770
2-(2,2,2-trifluoroethoxy)benzoic acid
CID 11528644
2-[2,3-bis(2-carboxyphenoxy)phenoxy]benzoic acid
CID 68804426

Frequently Asked Questions

What is the IUPAC name of 2-[dibromo-(2-carboxyphenoxy)methoxy]benzoic acid?
The IUPAC name of 2-[dibromo-(2-carboxyphenoxy)methoxy]benzoic acid (CID 142693324) is 2-[dibromo-(2-carboxyphenoxy)methoxy]benzoic acid.
What is the SMILES notation for 2-[dibromo-(2-carboxyphenoxy)methoxy]benzoic acid?
The canonical SMILES for 2-[dibromo-(2-carboxyphenoxy)methoxy]benzoic acid is O=C(O)c1ccccc1OC(Br)(Br)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-[dibromo-(2-carboxyphenoxy)methoxy]benzoic acid?
The InChIKey is WZQOVQSEKHBXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2O6/c16-15(17,22-11-7-3-1-5-9(11)13(18)19)23-12-8-4-2-6-10(12)14(20)21/h1-8H,(H,18,19)(H,20,21).
What are the key properties of 2-[dibromo-(2-carboxyphenoxy)methoxy]benzoic acid?
2-[dibromo-(2-carboxyphenoxy)methoxy]benzoic acid has a molecular weight of 446.05 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dibromo-(2-carboxyphenoxy)methoxy]benzoic acid is sourced from PubChem (CID 142693324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).