2-bromo-4-[2-(2,4-dimethoxyphenyl)ethyl]-5-fluorobenzoic acid

C17H16BrFO4 — CID 158719520

IUPAC2-bromo-4-[2-(2,4-dimethoxyphenyl)ethyl]-5-fluorobenzoic acid
SMILESCOc1ccc(CCc2cc(Br)c(C(=O)O)cc2F)c(OC)c1
InChIInChI=1S/C17H16BrFO4/c1-22-12-6-5-10(16(8-12)23-2)3-4-11-7-14(18)13(17(20)21)9-15(11)19/h5-9H,3-4H2,1-2H3,(H,20,21)
InChIKeyIJSRYTYWUNBQHA-UHFFFAOYSA-N
MW383.21 g/mol
LogP4.09
Rot. Bonds6

About 2-bromo-4-[2-(2,4-dimethoxyphenyl)ethyl]-5-fluorobenzoic acid

2-bromo-4-[2-(2,4-dimethoxyphenyl)ethyl]-5-fluorobenzoic acid (PubChem CID 158719520) has the molecular formula C17H16BrFO4 and a molecular weight of 383.21 g/mol. Its IUPAC name is 2-bromo-4-[2-(2,4-dimethoxyphenyl)ethyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-[2-(2,4-dimethoxyphenyl)ethyl]-5-fluorobenzoic acid
PubChem CID158719520
Molecular FormulaC17H16BrFO4
Molecular Weight383.21 g/mol
Exact Mass382.02
IUPAC Name2-bromo-4-[2-(2,4-dimethoxyphenyl)ethyl]-5-fluorobenzoic acid
SMILESCOc1ccc(CCc2cc(Br)c(C(=O)O)cc2F)c(OC)c1
InChIInChI=1S/C17H16BrFO4/c1-22-12-6-5-10(16(8-12)23-2)3-4-11-7-14(18)13(17(20)21)9-15(11)19/h5-9H,3-4H2,1-2H3,(H,20,21)
InChIKeyIJSRYTYWUNBQHA-UHFFFAOYSA-N
XLogP4.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.21
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid
CID 158809754
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methoxy]benzoic acid
CID 107675360
2-[(2-fluoro-4-methoxyphenyl)methoxy]benzoic acid
CID 102875972
2-(2-bromo-4-fluorophenyl)-1-(2,4-dimethoxyphenyl)ethanone
CID 114968000
5-(bromomethyl)-2-fluoro-4-methoxybenzoic acid
CID 171025252
2-[(2-fluoro-4-methoxyphenyl)methoxy]-4-methylbenzoic acid
CID 102875976
4-chloro-2-[(2-fluoro-4-methoxyphenyl)methoxy]benzoic acid
CID 102875975
(4-bromo-2-fluorophenyl) 2-(2,4-dimethoxyphenyl)acetate
CID 55364110
1-(4-bromophenyl)-2-(2-fluoro-4-methoxyphenyl)ethanone
CID 159564102
N-acetyl-3-(2,4-dimethoxyphenyl)propanamide
CID 171779335

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-(2,4-dimethoxyphenyl)ethyl]-5-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-[2-(2,4-dimethoxyphenyl)ethyl]-5-fluorobenzoic acid (CID 158719520) is 2-bromo-4-[2-(2,4-dimethoxyphenyl)ethyl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-[2-(2,4-dimethoxyphenyl)ethyl]-5-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-[2-(2,4-dimethoxyphenyl)ethyl]-5-fluorobenzoic acid is COc1ccc(CCc2cc(Br)c(C(=O)O)cc2F)c(OC)c1.
What is the InChIKey of 2-bromo-4-[2-(2,4-dimethoxyphenyl)ethyl]-5-fluorobenzoic acid?
The InChIKey is IJSRYTYWUNBQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFO4/c1-22-12-6-5-10(16(8-12)23-2)3-4-11-7-14(18)13(17(20)21)9-15(11)19/h5-9H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 2-bromo-4-[2-(2,4-dimethoxyphenyl)ethyl]-5-fluorobenzoic acid?
2-bromo-4-[2-(2,4-dimethoxyphenyl)ethyl]-5-fluorobenzoic acid has a molecular weight of 383.21 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-(2,4-dimethoxyphenyl)ethyl]-5-fluorobenzoic acid is sourced from PubChem (CID 158719520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).