methyl 4-chloro-5-[(2-fluoroanilino)methyl]-2-hydroxy-3-methoxybenzoate

C16H15ClFNO4 — CID 132526521

IUPACmethyl 4-chloro-5-[(2-fluoroanilino)methyl]-2-hydroxy-3-methoxybenzoate
SMILESCOC(=O)c1cc(CNc2ccccc2F)c(Cl)c(OC)c1O
InChIInChI=1S/C16H15ClFNO4/c1-22-15-13(17)9(7-10(14(15)20)16(21)23-2)8-19-12-6-4-3-5-11(12)18/h3-7,19-20H,8H2,1-2H3
InChIKeyBWUAVGIWISEOOP-UHFFFAOYSA-N
MW339.75 g/mol
LogP3.59
Rot. Bonds5

About methyl 4-chloro-5-[(2-fluoroanilino)methyl]-2-hydroxy-3-methoxybenzoate

methyl 4-chloro-5-[(2-fluoroanilino)methyl]-2-hydroxy-3-methoxybenzoate (PubChem CID 132526521) has the molecular formula C16H15ClFNO4 and a molecular weight of 339.75 g/mol. Its IUPAC name is methyl 4-chloro-5-[(2-fluoroanilino)methyl]-2-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-5-[(2-fluoroanilino)methyl]-2-hydroxy-3-methoxybenzoate
PubChem CID132526521
Molecular FormulaC16H15ClFNO4
Molecular Weight339.75 g/mol
Exact Mass339.07
IUPAC Namemethyl 4-chloro-5-[(2-fluoroanilino)methyl]-2-hydroxy-3-methoxybenzoate
SMILESCOC(=O)c1cc(CNc2ccccc2F)c(Cl)c(OC)c1O
InChIInChI=1S/C16H15ClFNO4/c1-22-15-13(17)9(7-10(14(15)20)16(21)23-2)8-19-12-6-4-3-5-11(12)18/h3-7,19-20H,8H2,1-2H3
InChIKeyBWUAVGIWISEOOP-UHFFFAOYSA-N
XLogP3.59
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.75
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841534
methyl 5-chloro-2-[(2,3-difluorophenyl)methylamino]benzoate
CID 63668566
methyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841641
methyl 2-[(2-fluoro-5-methylanilino)methyl]benzoate
CID 43772733
methyl 2-[4-[(2-fluoroanilino)methyl]phenyl]benzoate
CID 134537275
methyl 5-[(2-fluoroanilino)methyl]furan-3-carboxylate
CID 104585655
methyl 2-[(2-chlorophenyl)methylamino]benzoate
CID 43087858
methyl 4-[(2-fluoroanilino)methyl]thiophene-2-carboxylate
CID 118135551
methyl 4-fluoro-2-[(2-methoxyphenyl)methylamino]benzoate
CID 43735149
methyl 2-[(2,3-dichlorophenyl)methylamino]-5-fluorobenzoate
CID 43735444
methyl 2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43715405
methyl 2-chloro-5-[[2-(2-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 37230186

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-5-[(2-fluoroanilino)methyl]-2-hydroxy-3-methoxybenzoate?
The IUPAC name of methyl 4-chloro-5-[(2-fluoroanilino)methyl]-2-hydroxy-3-methoxybenzoate (CID 132526521) is methyl 4-chloro-5-[(2-fluoroanilino)methyl]-2-hydroxy-3-methoxybenzoate.
What is the SMILES notation for methyl 4-chloro-5-[(2-fluoroanilino)methyl]-2-hydroxy-3-methoxybenzoate?
The canonical SMILES for methyl 4-chloro-5-[(2-fluoroanilino)methyl]-2-hydroxy-3-methoxybenzoate is COC(=O)c1cc(CNc2ccccc2F)c(Cl)c(OC)c1O.
What is the InChIKey of methyl 4-chloro-5-[(2-fluoroanilino)methyl]-2-hydroxy-3-methoxybenzoate?
The InChIKey is BWUAVGIWISEOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO4/c1-22-15-13(17)9(7-10(14(15)20)16(21)23-2)8-19-12-6-4-3-5-11(12)18/h3-7,19-20H,8H2,1-2H3.
What are the key properties of methyl 4-chloro-5-[(2-fluoroanilino)methyl]-2-hydroxy-3-methoxybenzoate?
methyl 4-chloro-5-[(2-fluoroanilino)methyl]-2-hydroxy-3-methoxybenzoate has a molecular weight of 339.75 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-5-[(2-fluoroanilino)methyl]-2-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 132526521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).