2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid

C18H18BrCl2NO4 — CID 66536547

IUPAC2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid
SMILESCOc1ccc(Br)c(CNC(C)C(=O)O)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C18H18BrCl2NO4/c1-10(18(23)24)22-8-11-13(19)6-7-16(25-2)17(11)26-9-12-14(20)4-3-5-15(12)21/h3-7,10,22H,8-9H2,1-2H3,(H,23,24)
InChIKeyLIIZBYONIWPUBP-UHFFFAOYSA-N
MW463.16 g/mol
LogP4.91
Rot. Bonds8

About 2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid

2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid (PubChem CID 66536547) has the molecular formula C18H18BrCl2NO4 and a molecular weight of 463.16 g/mol. Its IUPAC name is 2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid
PubChem CID66536547
Molecular FormulaC18H18BrCl2NO4
Molecular Weight463.16 g/mol
Exact Mass460.98
IUPAC Name2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid
SMILESCOc1ccc(Br)c(CNC(C)C(=O)O)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C18H18BrCl2NO4/c1-10(18(23)24)22-8-11-13(19)6-7-16(25-2)17(11)26-9-12-14(20)4-3-5-15(12)21/h3-7,10,22H,8-9H2,1-2H3,(H,23,24)
InChIKeyLIIZBYONIWPUBP-UHFFFAOYSA-N
XLogP4.91
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.16
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid with MolForge

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Related Compounds

2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66536555
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-2-amine
CID 66536604
2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid
CID 66536561
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-2-amine
CID 66537107
2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylpropan-1-ol
CID 66536755
N-[4-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]phenyl]acetamide
CID 66544074
2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbutanoic acid
CID 66537455
2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528329
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 66538452
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4-dichloroaniline
CID 66544036
4-[[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid
CID 66537037
2-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propanoic acid
CID 66528203

Frequently Asked Questions

What is the IUPAC name of 2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid?
The IUPAC name of 2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid (CID 66536547) is 2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid?
The canonical SMILES for 2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid is COc1ccc(Br)c(CNC(C)C(=O)O)c1OCc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid?
The InChIKey is LIIZBYONIWPUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrCl2NO4/c1-10(18(23)24)22-8-11-13(19)6-7-16(25-2)17(11)26-9-12-14(20)4-3-5-15(12)21/h3-7,10,22H,8-9H2,1-2H3,(H,23,24).
What are the key properties of 2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid?
2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid has a molecular weight of 463.16 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid is sourced from PubChem (CID 66536547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).