3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid

C16H14BrClO4 — CID 8707086

IUPAC3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C16H14BrClO4/c1-2-21-14-8-11(16(19)20)7-12(17)15(14)22-9-10-5-3-4-6-13(10)18/h3-8H,2,9H2,1H3,(H,19,20)
InChIKeyFPBCNKUEYSOIMW-UHFFFAOYSA-N
MW385.64 g/mol
LogP4.78
Rot. Bonds6

About 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid

3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid (PubChem CID 8707086) has the molecular formula C16H14BrClO4 and a molecular weight of 385.64 g/mol. Its IUPAC name is 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid
PubChem CID8707086
Molecular FormulaC16H14BrClO4
Molecular Weight385.64 g/mol
Exact Mass383.98
IUPAC Name3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C16H14BrClO4/c1-2-21-14-8-11(16(19)20)7-12(17)15(14)22-9-10-5-3-4-6-13(10)18/h3-8H,2,9H2,1H3,(H,19,20)
InChIKeyFPBCNKUEYSOIMW-UHFFFAOYSA-N
XLogP4.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.64
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoate
CID 91682296
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzoic acid
CID 4769645
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 94851526
3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)benzoic acid
CID 8707119
methyl (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoate
CID 102535059
3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoyl chloride
CID 91682344
5-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2H-tetrazole
CID 132592950
3,5-dibromo-4-[(2-fluorophenyl)methoxy]benzoic acid
CID 8707072
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17289549
3-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-chlorobenzoic acid
CID 66542134
[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-pyrrolidin-1-ylmethanethione
CID 4214217
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]aniline
CID 132950633

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid?
The IUPAC name of 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid (CID 8707086) is 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid.
What is the SMILES notation for 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid?
The canonical SMILES for 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid is CCOc1cc(C(=O)O)cc(Br)c1OCc1ccccc1Cl.
What is the InChIKey of 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid?
The InChIKey is FPBCNKUEYSOIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO4/c1-2-21-14-8-11(16(19)20)7-12(17)15(14)22-9-10-5-3-4-6-13(10)18/h3-8H,2,9H2,1H3,(H,19,20).
What are the key properties of 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid?
3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid has a molecular weight of 385.64 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid is sourced from PubChem (CID 8707086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).