methyl 5-amino-2-[(2-chloro-6-fluorophenyl)methoxy]benzoate

C15H13ClFNO3 — CID 106955704

IUPACmethyl 5-amino-2-[(2-chloro-6-fluorophenyl)methoxy]benzoate
SMILESCOC(=O)c1cc(N)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C15H13ClFNO3/c1-20-15(19)10-7-9(18)5-6-14(10)21-8-11-12(16)3-2-4-13(11)17/h2-7H,8,18H2,1H3
InChIKeyCXPMPAJRYXKGFM-UHFFFAOYSA-N
MW309.72 g/mol
LogP3.43
Rot. Bonds4

About methyl 5-amino-2-[(2-chloro-6-fluorophenyl)methoxy]benzoate

methyl 5-amino-2-[(2-chloro-6-fluorophenyl)methoxy]benzoate (PubChem CID 106955704) has the molecular formula C15H13ClFNO3 and a molecular weight of 309.72 g/mol. Its IUPAC name is methyl 5-amino-2-[(2-chloro-6-fluorophenyl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[(2-chloro-6-fluorophenyl)methoxy]benzoate
PubChem CID106955704
Molecular FormulaC15H13ClFNO3
Molecular Weight309.72 g/mol
Exact Mass309.06
IUPAC Namemethyl 5-amino-2-[(2-chloro-6-fluorophenyl)methoxy]benzoate
SMILESCOC(=O)c1cc(N)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C15H13ClFNO3/c1-20-15(19)10-7-9(18)5-6-14(10)21-8-11-12(16)3-2-4-13(11)17/h2-7H,8,18H2,1H3
InChIKeyCXPMPAJRYXKGFM-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

3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyaniline
CID 61496182
1-[5-amino-2-[(2,6-dichlorophenyl)methoxy]phenyl]ethanone
CID 116541044
methyl 5-amino-2-[(4-chlorophenyl)methoxy]benzoate
CID 65126151
5-amino-2-[(2,6-dichlorophenyl)methoxy]benzoic acid
CID 43379989
methyl 5-amino-2-(3-chloro-2-fluorophenoxy)benzoate
CID 116689744
2-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504991
methyl 5-amino-2-(methoxymethoxy)benzoate
CID 106955744
4-amino-3-[(2-chloro-6-fluorophenyl)methoxy]benzoic acid
CID 61496257
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 5-amino-2-[(4-bromophenyl)methoxy]benzoate
CID 82824196
2-amino-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 110339039
3-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984780

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[(2-chloro-6-fluorophenyl)methoxy]benzoate?
The IUPAC name of methyl 5-amino-2-[(2-chloro-6-fluorophenyl)methoxy]benzoate (CID 106955704) is methyl 5-amino-2-[(2-chloro-6-fluorophenyl)methoxy]benzoate.
What is the SMILES notation for methyl 5-amino-2-[(2-chloro-6-fluorophenyl)methoxy]benzoate?
The canonical SMILES for methyl 5-amino-2-[(2-chloro-6-fluorophenyl)methoxy]benzoate is COC(=O)c1cc(N)ccc1OCc1c(F)cccc1Cl.
What is the InChIKey of methyl 5-amino-2-[(2-chloro-6-fluorophenyl)methoxy]benzoate?
The InChIKey is CXPMPAJRYXKGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO3/c1-20-15(19)10-7-9(18)5-6-14(10)21-8-11-12(16)3-2-4-13(11)17/h2-7H,8,18H2,1H3.
What are the key properties of methyl 5-amino-2-[(2-chloro-6-fluorophenyl)methoxy]benzoate?
methyl 5-amino-2-[(2-chloro-6-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 5-amino-2-[(2-chloro-6-fluorophenyl)methoxy]benzoate is sourced from PubChem (CID 106955704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).