3-bromo-2,5-dichloro-6-hydroxybenzoic acid;5-bromo-2-hydroxybenzoic acid;3,6-dichloro-2-hydroxybenzoic acid;3,6-dichloro-2-methoxybenzoic acid;2-hydroxybenzoic acid;methyl 3,6-dichloro-2-methoxybenzoate

C45H32Br2Cl8O18 — CID 157463902

IUPAC3-bromo-2,5-dichloro-6-hydroxybenzoic acid;5-bromo-2-hydroxybenzoic acid;3,6-dichloro-2-hydroxybenzoic acid;3,6-dichloro-2-methoxybenzoic acid;2-hydroxybenzoic acid;methyl 3,6-dichloro-2-methoxybenzoate
SMILESCOC(=O)c1c(Cl)ccc(Cl)c1OC.COc1c(Cl)ccc(Cl)c1C(=O)O.O=C(O)c1c(Cl)ccc(Cl)c1O.O=C(O)c1c(O)c(Cl)cc(Br)c1Cl.O=C(O)c1cc(Br)ccc1O.O=C(O)c1ccccc1O
InChIInChI=1S/C9H8Cl2O3.C8H6Cl2O3.C7H3BrCl2O3.C7H5BrO3.C7H4Cl2O3.C7H6O3/c1-13-8-6(11)4-3-5(10)7(8)9(12)14-2;1-13-7-5(10)3-2-4(9)6(7)8(11)12;8-2-1-3(9)6(11)4(5(2)10)7(12)13;8-4-1-2-6(9)5(3-4)7(10)11;8-3-1-2-4(9)6(10)5(3)7(11)12;8-6-4-2-1-3-5(6)7(9)10/h3-4H,1-2H3;2-3H,1H3,(H,11,12);1,11H,(H,12,13);1-3,9H,(H,10,11);1-2,10H,(H,11,12);1-4,8H,(H,9,10)
InChIKeyBUGBNASDGWYXSW-UHFFFAOYSA-N
MW1304.16 g/mol
LogP13.99
Rot. Bonds8

About 3-bromo-2,5-dichloro-6-hydroxybenzoic acid;5-bromo-2-hydroxybenzoic acid;3,6-dichloro-2-hydroxybenzoic acid;3,6-dichloro-2-methoxybenzoic acid;2-hydroxybenzoic acid;methyl 3,6-dichloro-2-methoxybenzoate

3-bromo-2,5-dichloro-6-hydroxybenzoic acid;5-bromo-2-hydroxybenzoic acid;3,6-dichloro-2-hydroxybenzoic acid;3,6-dichloro-2-methoxybenzoic acid;2-hydroxybenzoic acid;methyl 3,6-dichloro-2-methoxybenzoate (PubChem CID 157463902) has the molecular formula C45H32Br2Cl8O18 and a molecular weight of 1304.16 g/mol. Its IUPAC name is 3-bromo-2,5-dichloro-6-hydroxybenzoic acid;5-bromo-2-hydroxybenzoic acid;3,6-dichloro-2-hydroxybenzoic acid;3,6-dichloro-2-methoxybenzoic acid;2-hydroxybenzoic acid;methyl 3,6-dichloro-2-methoxybenzoate.

Molecular Properties

Compound Name3-bromo-2,5-dichloro-6-hydroxybenzoic acid;5-bromo-2-hydroxybenzoic acid;3,6-dichloro-2-hydroxybenzoic acid;3,6-dichloro-2-methoxybenzoic acid;2-hydroxybenzoic acid;methyl 3,6-dichloro-2-methoxybenzoate
PubChem CID157463902
Molecular FormulaC45H32Br2Cl8O18
Molecular Weight1304.16 g/mol
Exact Mass1297.75
IUPAC Name3-bromo-2,5-dichloro-6-hydroxybenzoic acid;5-bromo-2-hydroxybenzoic acid;3,6-dichloro-2-hydroxybenzoic acid;3,6-dichloro-2-methoxybenzoic acid;2-hydroxybenzoic acid;methyl 3,6-dichloro-2-methoxybenzoate
SMILESCOC(=O)c1c(Cl)ccc(Cl)c1OC.COc1c(Cl)ccc(Cl)c1C(=O)O.O=C(O)c1c(Cl)ccc(Cl)c1O.O=C(O)c1c(O)c(Cl)cc(Br)c1Cl.O=C(O)c1cc(Br)ccc1O.O=C(O)c1ccccc1O
InChIInChI=1S/C9H8Cl2O3.C8H6Cl2O3.C7H3BrCl2O3.C7H5BrO3.C7H4Cl2O3.C7H6O3/c1-13-8-6(11)4-3-5(10)7(8)9(12)14-2;1-13-7-5(10)3-2-4(9)6(7)8(11)12;8-2-1-3(9)6(11)4(5(2)10)7(12)13;8-4-1-2-6(9)5(3-4)7(10)11;8-3-1-2-4(9)6(10)5(3)7(11)12;8-6-4-2-1-3-5(6)7(9)10/h3-4H,1-2H3;2-3H,1H3,(H,11,12);1,11H,(H,12,13);1-3,9H,(H,10,11);1-2,10H,(H,11,12);1-4,8H,(H,9,10)
InChIKeyBUGBNASDGWYXSW-UHFFFAOYSA-N
XLogP13.99
TPSA312.18 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001304.16
LogP ≤ 513.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-bromo-2,5-dichloro-6-hydroxybenzoic acid;5-bromo-2-hydroxybenzoic acid;3,6-dichloro-2-hydroxybenzoic acid;3,6-dichloro-2-methoxybenzoic acid;2-hydroxybenzoic acid;methyl 3,6-dichloro-2-methoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-bromo-2,5-dichloro-6-methoxybenzoate
CID 118562173
6-chloro-3-hydroxy-2-methoxybenzoic acid
CID 117291132
1-(3-bromo-2,5-dichloro-6-methoxyphenyl)ethanone;1-(3,6-dichloro-2-methoxyphenyl)ethanone
CID 158928110
carbonic acid;3,6-dichloro-2-methoxybenzoic acid
CID 175112629
3,6-dichloro-2-(2-hydroxybenzoyl)oxybenzoic acid
CID 91431228
1-(3-bromo-2,5-dichloro-6-hydroxyphenyl)ethanone;1-(3,6-dichloro-2-hydroxyphenyl)ethanone
CID 157233562
3-amino-2,5-dichlorobenzoic acid;3,6-dichloro-2-methoxybenzoic acid
CID 23168481
3,6-dichloro-2-hydroxybenzoic acid
CID 162211371
dimethyl 5-(5-bromo-2-hydroxybenzoyl)benzene-1,3-dicarboxylate
CID 142741692
[2-(3-bromo-2,5,6-trimethoxybenzoyl)phenyl]-(2,6-dichlorophenyl)methanone
CID 141016409
1-(5-bromo-2-methoxyphenyl)-3-(2-hydroxyphenyl)propane-1,3-dione
CID 50850566
methyl 2-(3-bromopropanoyl)-6-chlorobenzoate
CID 134648924

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,5-dichloro-6-hydroxybenzoic acid;5-bromo-2-hydroxybenzoic acid;3,6-dichloro-2-hydroxybenzoic acid;3,6-dichloro-2-methoxybenzoic acid;2-hydroxybenzoic acid;methyl 3,6-dichloro-2-methoxybenzoate?
The IUPAC name of 3-bromo-2,5-dichloro-6-hydroxybenzoic acid;5-bromo-2-hydroxybenzoic acid;3,6-dichloro-2-hydroxybenzoic acid;3,6-dichloro-2-methoxybenzoic acid;2-hydroxybenzoic acid;methyl 3,6-dichloro-2-methoxybenzoate (CID 157463902) is 3-bromo-2,5-dichloro-6-hydroxybenzoic acid;5-bromo-2-hydroxybenzoic acid;3,6-dichloro-2-hydroxybenzoic acid;3,6-dichloro-2-methoxybenzoic acid;2-hydroxybenzoic acid;methyl 3,6-dichloro-2-methoxybenzoate.
What is the SMILES notation for 3-bromo-2,5-dichloro-6-hydroxybenzoic acid;5-bromo-2-hydroxybenzoic acid;3,6-dichloro-2-hydroxybenzoic acid;3,6-dichloro-2-methoxybenzoic acid;2-hydroxybenzoic acid;methyl 3,6-dichloro-2-methoxybenzoate?
The canonical SMILES for 3-bromo-2,5-dichloro-6-hydroxybenzoic acid;5-bromo-2-hydroxybenzoic acid;3,6-dichloro-2-hydroxybenzoic acid;3,6-dichloro-2-methoxybenzoic acid;2-hydroxybenzoic acid;methyl 3,6-dichloro-2-methoxybenzoate is COC(=O)c1c(Cl)ccc(Cl)c1OC.COc1c(Cl)ccc(Cl)c1C(=O)O.O=C(O)c1c(Cl)ccc(Cl)c1O.O=C(O)c1c(O)c(Cl)cc(Br)c1Cl.O=C(O)c1cc(Br)ccc1O.O=C(O)c1ccccc1O.
What is the InChIKey of 3-bromo-2,5-dichloro-6-hydroxybenzoic acid;5-bromo-2-hydroxybenzoic acid;3,6-dichloro-2-hydroxybenzoic acid;3,6-dichloro-2-methoxybenzoic acid;2-hydroxybenzoic acid;methyl 3,6-dichloro-2-methoxybenzoate?
The InChIKey is BUGBNASDGWYXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O3.C8H6Cl2O3.C7H3BrCl2O3.C7H5BrO3.C7H4Cl2O3.C7H6O3/c1-13-8-6(11)4-3-5(10)7(8)9(12)14-2;1-13-7-5(10)3-2-4(9)6(7)8(11)12;8-2-1-3(9)6(11)4(5(2)10)7(12)13;8-4-1-2-6(9)5(3-4)7(10)11;8-3-1-2-4(9)6(10)5(3)7(11)12;8-6-4-2-1-3-5(6)7(9)10/h3-4H,1-2H3;2-3H,1H3,(H,11,12);1,11H,(H,12,13);1-3,9H,(H,10,11);1-2,10H,(H,11,12);1-4,8H,(H,9,10).
What are the key properties of 3-bromo-2,5-dichloro-6-hydroxybenzoic acid;5-bromo-2-hydroxybenzoic acid;3,6-dichloro-2-hydroxybenzoic acid;3,6-dichloro-2-methoxybenzoic acid;2-hydroxybenzoic acid;methyl 3,6-dichloro-2-methoxybenzoate?
3-bromo-2,5-dichloro-6-hydroxybenzoic acid;5-bromo-2-hydroxybenzoic acid;3,6-dichloro-2-hydroxybenzoic acid;3,6-dichloro-2-methoxybenzoic acid;2-hydroxybenzoic acid;methyl 3,6-dichloro-2-methoxybenzoate has a molecular weight of 1304.16 g/mol, XLogP of 13.99, 8 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,5-dichloro-6-hydroxybenzoic acid;5-bromo-2-hydroxybenzoic acid;3,6-dichloro-2-hydroxybenzoic acid;3,6-dichloro-2-methoxybenzoic acid;2-hydroxybenzoic acid;methyl 3,6-dichloro-2-methoxybenzoate is sourced from PubChem (CID 157463902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).