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

C15H12BrFO4 — CID 115956053

IUPAC2-[(3-bromo-4-methoxyphenyl)methoxy]-3-fluorobenzoic acid
SMILESCOc1ccc(COc2c(F)cccc2C(=O)O)cc1Br
InChIInChI=1S/C15H12BrFO4/c1-20-13-6-5-9(7-11(13)16)8-21-14-10(15(18)19)3-2-4-12(14)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyLUZANFUXLDUOSM-UHFFFAOYSA-N
MW355.16 g/mol
LogP3.87
Rot. Bonds5

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

2-[(3-bromo-4-methoxyphenyl)methoxy]-3-fluorobenzoic acid (PubChem CID 115956053) has the molecular formula C15H12BrFO4 and a molecular weight of 355.16 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methoxy]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methoxy]-3-fluorobenzoic acid
PubChem CID115956053
Molecular FormulaC15H12BrFO4
Molecular Weight355.16 g/mol
Exact Mass353.99
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methoxy]-3-fluorobenzoic acid
SMILESCOc1ccc(COc2c(F)cccc2C(=O)O)cc1Br
InChIInChI=1S/C15H12BrFO4/c1-20-13-6-5-9(7-11(13)16)8-21-14-10(15(18)19)3-2-4-12(14)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyLUZANFUXLDUOSM-UHFFFAOYSA-N
XLogP3.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxybenzoic acid
CID 61379650
2-[(3-bromo-4-methoxyphenyl)methoxy]-5-fluorobenzoic acid
CID 115297973
2-bromo-4-[(2,6-dimethoxyphenoxy)methyl]-1-methoxybenzene
CID 60673478
2-[(3-bromo-4-methoxyphenyl)methoxy]-4-chlorobenzoic acid
CID 45286799
2-[(3-chlorophenyl)methoxy]-3-fluorobenzoic acid
CID 65124992
3-[(3-bromo-4-methoxyphenyl)methoxy]benzoic acid
CID 45286749
5-[(2,6-difluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 81264859
3-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]benzoic acid
CID 103038113
4-[(3-bromo-4-methoxyphenyl)methoxy]-3-methoxybenzoic acid
CID 45397817
3-bromo-2-[(3-methoxyphenyl)methoxy]benzoic acid
CID 61391310
2-[(2,6-difluorophenyl)methoxy]-3-fluorobenzoic acid
CID 114930307
3-[(3-bromo-4-methoxyphenyl)methoxy]thiophene-2-carboxylic acid
CID 63336501

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methoxy]-3-fluorobenzoic acid?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methoxy]-3-fluorobenzoic acid (CID 115956053) is 2-[(3-bromo-4-methoxyphenyl)methoxy]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methoxy]-3-fluorobenzoic acid?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methoxy]-3-fluorobenzoic acid is COc1ccc(COc2c(F)cccc2C(=O)O)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methoxy]-3-fluorobenzoic acid?
The InChIKey is LUZANFUXLDUOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFO4/c1-20-13-6-5-9(7-11(13)16)8-21-14-10(15(18)19)3-2-4-12(14)17/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methoxy]-3-fluorobenzoic acid?
2-[(3-bromo-4-methoxyphenyl)methoxy]-3-fluorobenzoic acid has a molecular weight of 355.16 g/mol, XLogP of 3.87, 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]-3-fluorobenzoic acid is sourced from PubChem (CID 115956053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).