methyl 3-amino-4-[(2,5-dichlorophenyl)methoxy]benzoate

C15H13Cl2NO3 — CID 65316790

IUPACmethyl 3-amino-4-[(2,5-dichlorophenyl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2cc(Cl)ccc2Cl)c(N)c1
InChIInChI=1S/C15H13Cl2NO3/c1-20-15(19)9-2-5-14(13(18)7-9)21-8-10-6-11(16)3-4-12(10)17/h2-7H,8,18H2,1H3
InChIKeyXXPNEHYLCLPEDF-UHFFFAOYSA-N
MW326.18 g/mol
LogP3.94
Rot. Bonds4

About methyl 3-amino-4-[(2,5-dichlorophenyl)methoxy]benzoate

methyl 3-amino-4-[(2,5-dichlorophenyl)methoxy]benzoate (PubChem CID 65316790) has the molecular formula C15H13Cl2NO3 and a molecular weight of 326.18 g/mol. Its IUPAC name is methyl 3-amino-4-[(2,5-dichlorophenyl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[(2,5-dichlorophenyl)methoxy]benzoate
PubChem CID65316790
Molecular FormulaC15H13Cl2NO3
Molecular Weight326.18 g/mol
Exact Mass325.03
IUPAC Namemethyl 3-amino-4-[(2,5-dichlorophenyl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2cc(Cl)ccc2Cl)c(N)c1
InChIInChI=1S/C15H13Cl2NO3/c1-20-15(19)9-2-5-14(13(18)7-9)21-8-10-6-11(16)3-4-12(10)17/h2-7H,8,18H2,1H3
InChIKeyXXPNEHYLCLPEDF-UHFFFAOYSA-N
XLogP3.94
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 53.94
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-[(4-chloro-2-fluorophenyl)methoxy]benzoate
CID 114850858
3-amino-4-[(2,4-dichlorophenyl)methoxy]benzoic acid
CID 43379751
methyl 3-bromo-4-[(2,4-dichlorophenoxy)methyl]benzoate
CID 102765334
methyl 3-amino-4-[(3,5-dimethylphenyl)methoxy]benzoate
CID 61029764
methyl 4-amino-3-[(4-chlorophenyl)methoxy]benzoate
CID 43380184
methyl 3-amino-4-propoxybenzoate
CID 43380309
methyl 4-amino-3-[(3,4-dichlorophenyl)methoxy]benzoate
CID 43380152
methyl 4-amino-3-[(4-chloro-3-fluorophenyl)methoxy]benzoate
CID 107882843
3-amino-4-[(2,5-dichlorophenyl)methoxy]benzonitrile
CID 65318301
methyl 3-amino-4-(4-chloro-3-fluorophenoxy)benzoate
CID 82716912
methyl 3-amino-4-[(5-bromothiophen-2-yl)methoxy]benzoate
CID 43380272
(5-chloro-2-fluorophenyl)methyl 3-amino-4-chlorobenzoate
CID 103049371

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[(2,5-dichlorophenyl)methoxy]benzoate?
The IUPAC name of methyl 3-amino-4-[(2,5-dichlorophenyl)methoxy]benzoate (CID 65316790) is methyl 3-amino-4-[(2,5-dichlorophenyl)methoxy]benzoate.
What is the SMILES notation for methyl 3-amino-4-[(2,5-dichlorophenyl)methoxy]benzoate?
The canonical SMILES for methyl 3-amino-4-[(2,5-dichlorophenyl)methoxy]benzoate is COC(=O)c1ccc(OCc2cc(Cl)ccc2Cl)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[(2,5-dichlorophenyl)methoxy]benzoate?
The InChIKey is XXPNEHYLCLPEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO3/c1-20-15(19)9-2-5-14(13(18)7-9)21-8-10-6-11(16)3-4-12(10)17/h2-7H,8,18H2,1H3.
What are the key properties of methyl 3-amino-4-[(2,5-dichlorophenyl)methoxy]benzoate?
methyl 3-amino-4-[(2,5-dichlorophenyl)methoxy]benzoate has a molecular weight of 326.18 g/mol, XLogP of 3.94, 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-[(2,5-dichlorophenyl)methoxy]benzoate is sourced from PubChem (CID 65316790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).