methyl 3-amino-4-(4-chloro-3-fluorophenoxy)benzoate

C14H11ClFNO3 — CID 82716912

IUPACmethyl 3-amino-4-(4-chloro-3-fluorophenoxy)benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(Cl)c(F)c2)c(N)c1
InChIInChI=1S/C14H11ClFNO3/c1-19-14(18)8-2-5-13(12(17)6-8)20-9-3-4-10(15)11(16)7-9/h2-7H,17H2,1H3
InChIKeyVXFAZKXETQLUCK-UHFFFAOYSA-N
MW295.70 g/mol
LogP3.64
Rot. Bonds3

About methyl 3-amino-4-(4-chloro-3-fluorophenoxy)benzoate

methyl 3-amino-4-(4-chloro-3-fluorophenoxy)benzoate (PubChem CID 82716912) has the molecular formula C14H11ClFNO3 and a molecular weight of 295.70 g/mol. Its IUPAC name is methyl 3-amino-4-(4-chloro-3-fluorophenoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(4-chloro-3-fluorophenoxy)benzoate
PubChem CID82716912
Molecular FormulaC14H11ClFNO3
Molecular Weight295.70 g/mol
Exact Mass295.04
IUPAC Namemethyl 3-amino-4-(4-chloro-3-fluorophenoxy)benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(Cl)c(F)c2)c(N)c1
InChIInChI=1S/C14H11ClFNO3/c1-19-14(18)8-2-5-13(12(17)6-8)20-9-3-4-10(15)11(16)7-9/h2-7H,17H2,1H3
InChIKeyVXFAZKXETQLUCK-UHFFFAOYSA-N
XLogP3.64
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.70
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-amino-4-(4-chloro-3-fluorophenoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chloro-3-fluorophenoxy)-5-methylaniline
CID 82716538
methyl 3-(2-amino-4-chlorophenoxy)benzoate
CID 26189305
methyl 2-amino-3-(4-chloro-3-fluorophenoxy)benzoate
CID 82716287
methyl 3-amino-4-(2,5-difluorophenoxy)benzoate
CID 63269620
methyl 3-amino-4-(2-chloro-4-methylphenoxy)benzoate
CID 62674146
methyl 4-amino-3-[(4-chloro-3-fluorophenyl)methoxy]benzoate
CID 107882843
3-amino-N-(4-chloro-3-fluorophenyl)-4-methoxybenzamide
CID 61466446
methyl 3-amino-4-[(2,5-dichlorophenyl)methoxy]benzoate
CID 65316790
methyl 4-(2,4-dichlorophenoxy)benzoate
CID 28911715
3-amino-4-(4-chloro-3-ethylphenoxy)benzoic acid
CID 60986682
methyl 3-amino-4-[(4-chloro-2-fluorophenyl)methoxy]benzoate
CID 114850858
4-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide
CID 82717287

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(4-chloro-3-fluorophenoxy)benzoate?
The IUPAC name of methyl 3-amino-4-(4-chloro-3-fluorophenoxy)benzoate (CID 82716912) is methyl 3-amino-4-(4-chloro-3-fluorophenoxy)benzoate.
What is the SMILES notation for methyl 3-amino-4-(4-chloro-3-fluorophenoxy)benzoate?
The canonical SMILES for methyl 3-amino-4-(4-chloro-3-fluorophenoxy)benzoate is COC(=O)c1ccc(Oc2ccc(Cl)c(F)c2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(4-chloro-3-fluorophenoxy)benzoate?
The InChIKey is VXFAZKXETQLUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO3/c1-19-14(18)8-2-5-13(12(17)6-8)20-9-3-4-10(15)11(16)7-9/h2-7H,17H2,1H3.
What are the key properties of methyl 3-amino-4-(4-chloro-3-fluorophenoxy)benzoate?
methyl 3-amino-4-(4-chloro-3-fluorophenoxy)benzoate has a molecular weight of 295.70 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(4-chloro-3-fluorophenoxy)benzoate is sourced from PubChem (CID 82716912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).