methyl 4-amino-3-[(4-chloro-3-fluorophenyl)methoxy]benzoate

C15H13ClFNO3 — CID 107882843

IUPACmethyl 4-amino-3-[(4-chloro-3-fluorophenyl)methoxy]benzoate
SMILESCOC(=O)c1ccc(N)c(OCc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C15H13ClFNO3/c1-20-15(19)10-3-5-13(18)14(7-10)21-8-9-2-4-11(16)12(17)6-9/h2-7H,8,18H2,1H3
InChIKeyJKNALPDMROKFPZ-UHFFFAOYSA-N
MW309.72 g/mol
LogP3.43
Rot. Bonds4

About methyl 4-amino-3-[(4-chloro-3-fluorophenyl)methoxy]benzoate

methyl 4-amino-3-[(4-chloro-3-fluorophenyl)methoxy]benzoate (PubChem CID 107882843) has the molecular formula C15H13ClFNO3 and a molecular weight of 309.72 g/mol. Its IUPAC name is methyl 4-amino-3-[(4-chloro-3-fluorophenyl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[(4-chloro-3-fluorophenyl)methoxy]benzoate
PubChem CID107882843
Molecular FormulaC15H13ClFNO3
Molecular Weight309.72 g/mol
Exact Mass309.06
IUPAC Namemethyl 4-amino-3-[(4-chloro-3-fluorophenyl)methoxy]benzoate
SMILESCOC(=O)c1ccc(N)c(OCc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C15H13ClFNO3/c1-20-15(19)10-3-5-13(18)14(7-10)21-8-9-2-4-11(16)12(17)6-9/h2-7H,8,18H2,1H3
InChIKeyJKNALPDMROKFPZ-UHFFFAOYSA-N
XLogP3.43
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-3-[(3,4-dichlorophenyl)methoxy]benzoate
CID 43380152
methyl 4-amino-3-[(4-chlorophenyl)methoxy]benzoate
CID 43380184
methyl 4-amino-3-[(4-methoxyphenyl)methoxy]benzoate
CID 43380178
methyl 4-amino-3-[(3-methylphenyl)methoxy]benzoate
CID 43380191
methyl 3-amino-4-(4-chloro-3-fluorophenoxy)benzoate
CID 82716912
methyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate
CID 106698483
methyl 4-fluoro-3-[(4-fluorophenyl)methoxy]benzoate
CID 86725638
methyl 4-[(4-amino-2-fluorophenoxy)methyl]benzoate
CID 43259245
methyl 4-amino-3-[(5-fluoro-2-methylphenyl)methoxy]benzoate
CID 105372375
methyl 3-amino-4-[(2,5-dichlorophenyl)methoxy]benzoate
CID 65316790
2-amino-6-[(4-chloro-3-fluorophenyl)methoxy]benzoic acid
CID 107882860
methyl 4-amino-3-[(2-bromo-5-fluorophenyl)methoxy]benzoate
CID 43380143

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[(4-chloro-3-fluorophenyl)methoxy]benzoate?
The IUPAC name of methyl 4-amino-3-[(4-chloro-3-fluorophenyl)methoxy]benzoate (CID 107882843) is methyl 4-amino-3-[(4-chloro-3-fluorophenyl)methoxy]benzoate.
What is the SMILES notation for methyl 4-amino-3-[(4-chloro-3-fluorophenyl)methoxy]benzoate?
The canonical SMILES for methyl 4-amino-3-[(4-chloro-3-fluorophenyl)methoxy]benzoate is COC(=O)c1ccc(N)c(OCc2ccc(Cl)c(F)c2)c1.
What is the InChIKey of methyl 4-amino-3-[(4-chloro-3-fluorophenyl)methoxy]benzoate?
The InChIKey is JKNALPDMROKFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO3/c1-20-15(19)10-3-5-13(18)14(7-10)21-8-9-2-4-11(16)12(17)6-9/h2-7H,8,18H2,1H3.
What are the key properties of methyl 4-amino-3-[(4-chloro-3-fluorophenyl)methoxy]benzoate?
methyl 4-amino-3-[(4-chloro-3-fluorophenyl)methoxy]benzoate has a molecular weight of 309.72 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[(4-chloro-3-fluorophenyl)methoxy]benzoate is sourced from PubChem (CID 107882843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).