methyl 4-chloro-3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate

C15H13ClFNO3 — CID 107685484

IUPACmethyl 4-chloro-3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NCc2ccc(O)c(F)c2)c1
InChIInChI=1S/C15H13ClFNO3/c1-21-15(20)10-3-4-11(16)13(7-10)18-8-9-2-5-14(19)12(17)6-9/h2-7,18-19H,8H2,1H3
InChIKeyWWCKIJMFOVGFMC-UHFFFAOYSA-N
MW309.72 g/mol
LogP3.58
Rot. Bonds4

About methyl 4-chloro-3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate

methyl 4-chloro-3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate (PubChem CID 107685484) has the molecular formula C15H13ClFNO3 and a molecular weight of 309.72 g/mol. Its IUPAC name is methyl 4-chloro-3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate
PubChem CID107685484
Molecular FormulaC15H13ClFNO3
Molecular Weight309.72 g/mol
Exact Mass309.06
IUPAC Namemethyl 4-chloro-3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NCc2ccc(O)c(F)c2)c1
InChIInChI=1S/C15H13ClFNO3/c1-21-15(20)10-3-4-11(16)13(7-10)18-8-9-2-5-14(19)12(17)6-9/h2-7,18-19H,8H2,1H3
InChIKeyWWCKIJMFOVGFMC-UHFFFAOYSA-N
XLogP3.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate
CID 43714769
methyl 4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzoate
CID 43784636
methyl 4-chloro-3-[(3-chloro-5-fluorophenyl)methylamino]benzoate
CID 114452449
methyl 3-[(3-bromo-4-methylphenyl)methylamino]-4-chlorobenzoate
CID 105401244
methyl 3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate
CID 107685353
methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 63644860
4-[(5-bromo-2-chloroanilino)methyl]-2-fluorophenol
CID 107685767
methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate
CID 43714708
methyl 4-chloro-3-[(2-chloropyrimidin-5-yl)methylamino]benzoate
CID 156753170
methyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 106816300
4-chloro-3-[(3-fluoro-4-methylphenyl)methylamino]-N-methylbenzamide
CID 63646037
methyl 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzoate
CID 81431750

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate (CID 107685484) is methyl 4-chloro-3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate is COC(=O)c1ccc(Cl)c(NCc2ccc(O)c(F)c2)c1.
What is the InChIKey of methyl 4-chloro-3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate?
The InChIKey is WWCKIJMFOVGFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO3/c1-21-15(20)10-3-4-11(16)13(7-10)18-8-9-2-5-14(19)12(17)6-9/h2-7,18-19H,8H2,1H3.
What are the key properties of methyl 4-chloro-3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate?
methyl 4-chloro-3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate has a molecular weight of 309.72 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate is sourced from PubChem (CID 107685484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).