methyl 5-bromo-2-[3-(3,4-dichlorophenoxy)propylamino]benzoate

C17H16BrCl2NO3 — CID 18803050

IUPACmethyl 5-bromo-2-[3-(3,4-dichlorophenoxy)propylamino]benzoate
SMILESCOC(=O)c1cc(Br)ccc1NCCCOc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16BrCl2NO3/c1-23-17(22)13-9-11(18)3-6-16(13)21-7-2-8-24-12-4-5-14(19)15(20)10-12/h3-6,9-10,21H,2,7-8H2,1H3
InChIKeyGFFHCYRWCWTXKR-UHFFFAOYSA-N
MW433.13 g/mol
LogP5.42
Rot. Bonds7

About methyl 5-bromo-2-[3-(3,4-dichlorophenoxy)propylamino]benzoate

methyl 5-bromo-2-[3-(3,4-dichlorophenoxy)propylamino]benzoate (PubChem CID 18803050) has the molecular formula C17H16BrCl2NO3 and a molecular weight of 433.13 g/mol. Its IUPAC name is methyl 5-bromo-2-[3-(3,4-dichlorophenoxy)propylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[3-(3,4-dichlorophenoxy)propylamino]benzoate
PubChem CID18803050
Molecular FormulaC17H16BrCl2NO3
Molecular Weight433.13 g/mol
Exact Mass430.97
IUPAC Namemethyl 5-bromo-2-[3-(3,4-dichlorophenoxy)propylamino]benzoate
SMILESCOC(=O)c1cc(Br)ccc1NCCCOc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16BrCl2NO3/c1-23-17(22)13-9-11(18)3-6-16(13)21-7-2-8-24-12-4-5-14(19)15(20)10-12/h3-6,9-10,21H,2,7-8H2,1H3
InChIKeyGFFHCYRWCWTXKR-UHFFFAOYSA-N
XLogP5.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.13
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-bromo-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate
CID 18803047
methyl 5-bromo-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18803059
methyl 5-chloro-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate
CID 18803242
methyl 5-chloro-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18803254
N-[2-(3,4-dichlorophenoxy)ethyl]acetamide
CID 51066305
5-bromo-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoic acid
CID 18802988
5-bromo-2-(4-phenoxybutylamino)benzoic acid
CID 18803004
methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate
CID 18802563
methyl 5-chloro-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoate
CID 18803235
5-bromo-2-(2-naphthalen-2-yloxyethylamino)benzoic acid
CID 18802979
5-bromo-2-(4-methoxybutylamino)benzoic acid
CID 114895530
3-(3,4-dichlorophenoxy)propylcarbamic acid
CID 89477736

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[3-(3,4-dichlorophenoxy)propylamino]benzoate?
The IUPAC name of methyl 5-bromo-2-[3-(3,4-dichlorophenoxy)propylamino]benzoate (CID 18803050) is methyl 5-bromo-2-[3-(3,4-dichlorophenoxy)propylamino]benzoate.
What is the SMILES notation for methyl 5-bromo-2-[3-(3,4-dichlorophenoxy)propylamino]benzoate?
The canonical SMILES for methyl 5-bromo-2-[3-(3,4-dichlorophenoxy)propylamino]benzoate is COC(=O)c1cc(Br)ccc1NCCCOc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 5-bromo-2-[3-(3,4-dichlorophenoxy)propylamino]benzoate?
The InChIKey is GFFHCYRWCWTXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrCl2NO3/c1-23-17(22)13-9-11(18)3-6-16(13)21-7-2-8-24-12-4-5-14(19)15(20)10-12/h3-6,9-10,21H,2,7-8H2,1H3.
What are the key properties of methyl 5-bromo-2-[3-(3,4-dichlorophenoxy)propylamino]benzoate?
methyl 5-bromo-2-[3-(3,4-dichlorophenoxy)propylamino]benzoate has a molecular weight of 433.13 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[3-(3,4-dichlorophenoxy)propylamino]benzoate is sourced from PubChem (CID 18803050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).