dimethyl 2-(2-bromo-5-fluorophenyl)-6-fluoro-4-hydroxynaphthalene-1,3-dicarboxylate

C20H13BrF2O5 — CID 132535426

IUPACdimethyl 2-(2-bromo-5-fluorophenyl)-6-fluoro-4-hydroxynaphthalene-1,3-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(F)ccc2Br)c(C(=O)OC)c2ccc(F)cc2c1O
InChIInChI=1S/C20H13BrF2O5/c1-27-19(25)16-11-5-3-9(22)7-12(11)18(24)17(20(26)28-2)15(16)13-8-10(23)4-6-14(13)21/h3-8,24H,1-2H3
InChIKeyLQJLIXBQWKFBAW-UHFFFAOYSA-N
MW451.22 g/mol
LogP4.83
Rot. Bonds3

About dimethyl 2-(2-bromo-5-fluorophenyl)-6-fluoro-4-hydroxynaphthalene-1,3-dicarboxylate

dimethyl 2-(2-bromo-5-fluorophenyl)-6-fluoro-4-hydroxynaphthalene-1,3-dicarboxylate (PubChem CID 132535426) has the molecular formula C20H13BrF2O5 and a molecular weight of 451.22 g/mol. Its IUPAC name is dimethyl 2-(2-bromo-5-fluorophenyl)-6-fluoro-4-hydroxynaphthalene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(2-bromo-5-fluorophenyl)-6-fluoro-4-hydroxynaphthalene-1,3-dicarboxylate
PubChem CID132535426
Molecular FormulaC20H13BrF2O5
Molecular Weight451.22 g/mol
Exact Mass449.99
IUPAC Namedimethyl 2-(2-bromo-5-fluorophenyl)-6-fluoro-4-hydroxynaphthalene-1,3-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(F)ccc2Br)c(C(=O)OC)c2ccc(F)cc2c1O
InChIInChI=1S/C20H13BrF2O5/c1-27-19(25)16-11-5-3-9(22)7-12(11)18(24)17(20(26)28-2)15(16)13-8-10(23)4-6-14(13)21/h3-8,24H,1-2H3
InChIKeyLQJLIXBQWKFBAW-UHFFFAOYSA-N
XLogP4.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.22
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 4-hydroxy-2-(2-iodophenyl)naphthalene-1,3-dicarboxylate
CID 132535420
methyl 2,6-dibromo-3-fluorobenzoate
CID 121228063
2-fluoro-10-hydroxyphenanthrene-9-carboxylic acid
CID 174931024
methyl 6-bromo-2-fluoro-3-methoxybenzoate
CID 67053695
2-amino-4-(2-bromo-5-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405049
methyl 6-bromo-3-hydroxy-2-methylbenzoate
CID 77058981
methyl 2-bromo-4,6-difluorobenzoate
CID 97290200
methyl 2,3-dibromo-6-fluorobenzoate
CID 121228061
methyl 2-(4-bromophenyl)-5-fluoro-1H-indole-3-carboxylate
CID 172606531
methyl 3-bromo-2-(difluoromethoxy)-6-methylbenzoate
CID 171010650
methyl 6-fluoro-3-hydroxy-1-benzothiophene-2-carboxylate
CID 131331156
methyl 2-amino-6-[(2-bromo-5-fluorophenyl)methoxy]benzoate
CID 107341847

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-bromo-5-fluorophenyl)-6-fluoro-4-hydroxynaphthalene-1,3-dicarboxylate?
The IUPAC name of dimethyl 2-(2-bromo-5-fluorophenyl)-6-fluoro-4-hydroxynaphthalene-1,3-dicarboxylate (CID 132535426) is dimethyl 2-(2-bromo-5-fluorophenyl)-6-fluoro-4-hydroxynaphthalene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-(2-bromo-5-fluorophenyl)-6-fluoro-4-hydroxynaphthalene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 2-(2-bromo-5-fluorophenyl)-6-fluoro-4-hydroxynaphthalene-1,3-dicarboxylate is COC(=O)c1c(-c2cc(F)ccc2Br)c(C(=O)OC)c2ccc(F)cc2c1O.
What is the InChIKey of dimethyl 2-(2-bromo-5-fluorophenyl)-6-fluoro-4-hydroxynaphthalene-1,3-dicarboxylate?
The InChIKey is LQJLIXBQWKFBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF2O5/c1-27-19(25)16-11-5-3-9(22)7-12(11)18(24)17(20(26)28-2)15(16)13-8-10(23)4-6-14(13)21/h3-8,24H,1-2H3.
What are the key properties of dimethyl 2-(2-bromo-5-fluorophenyl)-6-fluoro-4-hydroxynaphthalene-1,3-dicarboxylate?
dimethyl 2-(2-bromo-5-fluorophenyl)-6-fluoro-4-hydroxynaphthalene-1,3-dicarboxylate has a molecular weight of 451.22 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-bromo-5-fluorophenyl)-6-fluoro-4-hydroxynaphthalene-1,3-dicarboxylate is sourced from PubChem (CID 132535426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).