methyl 5-amino-2-(4-bromo-2,5-dichlorophenoxy)benzoate

C14H10BrCl2NO3 — CID 107659951

IUPACmethyl 5-amino-2-(4-bromo-2,5-dichlorophenoxy)benzoate
SMILESCOC(=O)c1cc(N)ccc1Oc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C14H10BrCl2NO3/c1-20-14(19)8-4-7(18)2-3-12(8)21-13-6-10(16)9(15)5-11(13)17/h2-6H,18H2,1H3
InChIKeyYONTZRXAIDZXSG-UHFFFAOYSA-N
MW391.05 g/mol
LogP4.92
Rot. Bonds3

About methyl 5-amino-2-(4-bromo-2,5-dichlorophenoxy)benzoate

methyl 5-amino-2-(4-bromo-2,5-dichlorophenoxy)benzoate (PubChem CID 107659951) has the molecular formula C14H10BrCl2NO3 and a molecular weight of 391.05 g/mol. Its IUPAC name is methyl 5-amino-2-(4-bromo-2,5-dichlorophenoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(4-bromo-2,5-dichlorophenoxy)benzoate
PubChem CID107659951
Molecular FormulaC14H10BrCl2NO3
Molecular Weight391.05 g/mol
Exact Mass388.92
IUPAC Namemethyl 5-amino-2-(4-bromo-2,5-dichlorophenoxy)benzoate
SMILESCOC(=O)c1cc(N)ccc1Oc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C14H10BrCl2NO3/c1-20-14(19)8-4-7(18)2-3-12(8)21-13-6-10(16)9(15)5-11(13)17/h2-6H,18H2,1H3
InChIKeyYONTZRXAIDZXSG-UHFFFAOYSA-N
XLogP4.92
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.05
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 5-amino-2-(2-bromophenoxy)benzoate
CID 61305622
methyl 5-amino-2-(3-chloro-2-fluorophenoxy)benzoate
CID 116689744
methyl 5-amino-2-(4-bromo-2-methylphenoxy)benzoate
CID 63217059
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 5-bromo-4-chloro-2-methoxybenzoate
CID 26370082
methyl 5-amino-2-(4-bromo-3-chloroanilino)benzoate
CID 107615632
methyl 5-amino-2-phenoxybenzoate
CID 23019285
methyl 5-amino-2-iodooxybenzoate
CID 170212136
methyl 5-amino-2-(3,5-difluorophenoxy)benzoate
CID 62783761
methyl 5-amino-2-(2-bromo-4-chloroanilino)benzoate
CID 81274517
5-amino-2-(2,4-dichlorophenoxy)benzoic acid
CID 54888100
3-amino-4-(4-bromo-2,5-dichlorophenoxy)benzoic acid
CID 107659943

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(4-bromo-2,5-dichlorophenoxy)benzoate?
The IUPAC name of methyl 5-amino-2-(4-bromo-2,5-dichlorophenoxy)benzoate (CID 107659951) is methyl 5-amino-2-(4-bromo-2,5-dichlorophenoxy)benzoate.
What is the SMILES notation for methyl 5-amino-2-(4-bromo-2,5-dichlorophenoxy)benzoate?
The canonical SMILES for methyl 5-amino-2-(4-bromo-2,5-dichlorophenoxy)benzoate is COC(=O)c1cc(N)ccc1Oc1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of methyl 5-amino-2-(4-bromo-2,5-dichlorophenoxy)benzoate?
The InChIKey is YONTZRXAIDZXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl2NO3/c1-20-14(19)8-4-7(18)2-3-12(8)21-13-6-10(16)9(15)5-11(13)17/h2-6H,18H2,1H3.
What are the key properties of methyl 5-amino-2-(4-bromo-2,5-dichlorophenoxy)benzoate?
methyl 5-amino-2-(4-bromo-2,5-dichlorophenoxy)benzoate has a molecular weight of 391.05 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(4-bromo-2,5-dichlorophenoxy)benzoate is sourced from PubChem (CID 107659951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).