5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzoic acid

C15H12Br2O3 — CID 115962071

IUPAC5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzoic acid
SMILESCc1cc(Br)cc(C(=O)O)c1OCc1cccc(Br)c1
InChIInChI=1S/C15H12Br2O3/c1-9-5-12(17)7-13(15(18)19)14(9)20-8-10-3-2-4-11(16)6-10/h2-7H,8H2,1H3,(H,18,19)
InChIKeyOMUHIGAOKJRPID-UHFFFAOYSA-N
MW400.07 g/mol
LogP4.80
Rot. Bonds4

About 5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzoic acid

5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzoic acid (PubChem CID 115962071) has the molecular formula C15H12Br2O3 and a molecular weight of 400.07 g/mol. Its IUPAC name is 5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzoic acid
PubChem CID115962071
Molecular FormulaC15H12Br2O3
Molecular Weight400.07 g/mol
Exact Mass397.92
IUPAC Name5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzoic acid
SMILESCc1cc(Br)cc(C(=O)O)c1OCc1cccc(Br)c1
InChIInChI=1S/C15H12Br2O3/c1-9-5-12(17)7-13(15(18)19)14(9)20-8-10-3-2-4-11(16)6-10/h2-7H,8H2,1H3,(H,18,19)
InChIKeyOMUHIGAOKJRPID-UHFFFAOYSA-N
XLogP4.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.07
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-[(3-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 115961948
5-bromo-2-[(4-ethylphenyl)methoxy]-3-methylbenzoic acid
CID 115962043
5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzaldehyde
CID 112620538
5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 115962056
5-bromo-3-methyl-2-[(3-methyl-2-pyridinyl)methoxy]benzoic acid
CID 115981987
3-[(3-bromophenyl)methoxy]-4-methylbenzoic acid
CID 63464346
5-bromo-2-[(4-chloro-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 114849492
5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid
CID 112620911
4-[(3-bromophenyl)methoxy]-2-fluorobenzoic acid
CID 113437320
5-bromo-2-[(2-chloro-5-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 102616221
5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid
CID 112620899
5-bromo-3-methyl-2-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 112620831

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzoic acid?
The IUPAC name of 5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzoic acid (CID 115962071) is 5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzoic acid.
What is the SMILES notation for 5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzoic acid?
The canonical SMILES for 5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzoic acid is Cc1cc(Br)cc(C(=O)O)c1OCc1cccc(Br)c1.
What is the InChIKey of 5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzoic acid?
The InChIKey is OMUHIGAOKJRPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2O3/c1-9-5-12(17)7-13(15(18)19)14(9)20-8-10-3-2-4-11(16)6-10/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzoic acid?
5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzoic acid has a molecular weight of 400.07 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzoic acid is sourced from PubChem (CID 115962071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).