methyl 3-amino-4-[(4-chloro-2-fluorophenyl)methoxy]benzoate

C15H13ClFNO3 — CID 114850858

IUPACmethyl 3-amino-4-[(4-chloro-2-fluorophenyl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(Cl)cc2F)c(N)c1
InChIInChI=1S/C15H13ClFNO3/c1-20-15(19)9-3-5-14(13(18)6-9)21-8-10-2-4-11(16)7-12(10)17/h2-7H,8,18H2,1H3
InChIKeyGMPQDWDEBIPPIT-UHFFFAOYSA-N
MW309.72 g/mol
LogP3.43
Rot. Bonds4

About methyl 3-amino-4-[(4-chloro-2-fluorophenyl)methoxy]benzoate

methyl 3-amino-4-[(4-chloro-2-fluorophenyl)methoxy]benzoate (PubChem CID 114850858) has the molecular formula C15H13ClFNO3 and a molecular weight of 309.72 g/mol. Its IUPAC name is methyl 3-amino-4-[(4-chloro-2-fluorophenyl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[(4-chloro-2-fluorophenyl)methoxy]benzoate
PubChem CID114850858
Molecular FormulaC15H13ClFNO3
Molecular Weight309.72 g/mol
Exact Mass309.06
IUPAC Namemethyl 3-amino-4-[(4-chloro-2-fluorophenyl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(Cl)cc2F)c(N)c1
InChIInChI=1S/C15H13ClFNO3/c1-20-15(19)9-3-5-14(13(18)6-9)21-8-10-2-4-11(16)7-12(10)17/h2-7H,8,18H2,1H3
InChIKeyGMPQDWDEBIPPIT-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 3-amino-4-[(2,5-dichlorophenyl)methoxy]benzoate
CID 65316790
methyl 3-fluoro-4-[(2-fluorophenoxy)methyl]benzoate
CID 71089392
3-amino-4-[(2,4-dichlorophenyl)methoxy]benzoic acid
CID 43379751
methyl 3-bromo-4-[(2,4-dichlorophenoxy)methyl]benzoate
CID 102765334
4-[(2-amino-4-methoxyphenoxy)methyl]-3-fluorobenzamide
CID 24697423
methyl 3-amino-4-[(3,5-dimethylphenyl)methoxy]benzoate
CID 61029764
3-chloro-4-[(4-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 114847654
methyl 4-amino-3-[(4-chlorophenyl)methoxy]benzoate
CID 43380184
(2,4-difluorophenyl)methyl 3-amino-4-methoxybenzoate
CID 62197080
methyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate
CID 113326564
methyl 3-amino-4-propoxybenzoate
CID 43380309
methyl 4-amino-3-[(4-chloro-3-fluorophenyl)methoxy]benzoate
CID 107882843

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[(4-chloro-2-fluorophenyl)methoxy]benzoate?
The IUPAC name of methyl 3-amino-4-[(4-chloro-2-fluorophenyl)methoxy]benzoate (CID 114850858) is methyl 3-amino-4-[(4-chloro-2-fluorophenyl)methoxy]benzoate.
What is the SMILES notation for methyl 3-amino-4-[(4-chloro-2-fluorophenyl)methoxy]benzoate?
The canonical SMILES for methyl 3-amino-4-[(4-chloro-2-fluorophenyl)methoxy]benzoate is COC(=O)c1ccc(OCc2ccc(Cl)cc2F)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[(4-chloro-2-fluorophenyl)methoxy]benzoate?
The InChIKey is GMPQDWDEBIPPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO3/c1-20-15(19)9-3-5-14(13(18)6-9)21-8-10-2-4-11(16)7-12(10)17/h2-7H,8,18H2,1H3.
What are the key properties of methyl 3-amino-4-[(4-chloro-2-fluorophenyl)methoxy]benzoate?
methyl 3-amino-4-[(4-chloro-2-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 3-amino-4-[(4-chloro-2-fluorophenyl)methoxy]benzoate is sourced from PubChem (CID 114850858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).