2-[(3-bromo-4-methoxyphenyl)methoxy]-4-chlorobenzoic acid

C15H12BrClO4 — CID 45286799

IUPAC2-[(3-bromo-4-methoxyphenyl)methoxy]-4-chlorobenzoic acid
SMILESCOc1ccc(COc2cc(Cl)ccc2C(=O)O)cc1Br
InChIInChI=1S/C15H12BrClO4/c1-20-13-5-2-9(6-12(13)16)8-21-14-7-10(17)3-4-11(14)15(18)19/h2-7H,8H2,1H3,(H,18,19)
InChIKeyGMXIRKJLTMGHSV-UHFFFAOYSA-N
MW371.61 g/mol
LogP4.39
Rot. Bonds5

About 2-[(3-bromo-4-methoxyphenyl)methoxy]-4-chlorobenzoic acid

2-[(3-bromo-4-methoxyphenyl)methoxy]-4-chlorobenzoic acid (PubChem CID 45286799) has the molecular formula C15H12BrClO4 and a molecular weight of 371.61 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methoxy]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methoxy]-4-chlorobenzoic acid
PubChem CID45286799
Molecular FormulaC15H12BrClO4
Molecular Weight371.61 g/mol
Exact Mass369.96
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methoxy]-4-chlorobenzoic acid
SMILESCOc1ccc(COc2cc(Cl)ccc2C(=O)O)cc1Br
InChIInChI=1S/C15H12BrClO4/c1-20-13-5-2-9(6-12(13)16)8-21-14-7-10(17)3-4-11(14)15(18)19/h2-7H,8H2,1H3,(H,18,19)
InChIKeyGMXIRKJLTMGHSV-UHFFFAOYSA-N
XLogP4.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.61
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromo-4-methoxyphenyl)methoxy]-5-fluorobenzoic acid
CID 115297973
5-[(4-chloro-2-methylphenoxy)methyl]-2-methoxybenzoic acid
CID 65339281
4-[(2-bromo-4-methylphenoxy)methyl]-2-methoxybenzoic acid
CID 106794003
4-[(3-bromo-4-methoxyphenyl)methoxy]-3-methoxybenzoic acid
CID 45397817
2-[(4-chlorophenyl)methoxy]-4-methoxybenzoic acid
CID 20991387
2-[(4-chlorophenyl)methoxy]-5-methoxybenzoic acid
CID 43212927
4-chloro-2-[(3,5-dimethylphenyl)methoxy]benzoic acid
CID 63463866
2-[(3-bromo-4-fluorophenyl)methoxy]-4-methylbenzoic acid
CID 61037590
2-[(3-bromo-4-methoxyphenyl)methoxy]-3-fluorobenzoic acid
CID 115956053
2-[(3-bromo-4-fluorophenyl)methoxy]-4-fluorobenzoic acid
CID 107014211
2-[(3-chloro-4-fluorophenyl)methoxy]-4-methoxybenzoic acid
CID 103037706
2-(3-bromo-4-methoxyphenyl)-1-(5-chloro-2-methoxyphenyl)ethanone
CID 114964675

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methoxy]-4-chlorobenzoic acid?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methoxy]-4-chlorobenzoic acid (CID 45286799) is 2-[(3-bromo-4-methoxyphenyl)methoxy]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methoxy]-4-chlorobenzoic acid?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methoxy]-4-chlorobenzoic acid is COc1ccc(COc2cc(Cl)ccc2C(=O)O)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methoxy]-4-chlorobenzoic acid?
The InChIKey is GMXIRKJLTMGHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClO4/c1-20-13-5-2-9(6-12(13)16)8-21-14-7-10(17)3-4-11(14)15(18)19/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methoxy]-4-chlorobenzoic acid?
2-[(3-bromo-4-methoxyphenyl)methoxy]-4-chlorobenzoic acid has a molecular weight of 371.61 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methoxy]-4-chlorobenzoic acid is sourced from PubChem (CID 45286799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).