(2S)-2-[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]propanoic acid

C17H16BrNO4 — CID 126236940

IUPAC(2S)-2-[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]propanoic acid
SMILESCOc1cccc(/C=N/c2cccc(Br)c2)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C17H16BrNO4/c1-11(17(20)21)23-16-12(5-3-8-15(16)22-2)10-19-14-7-4-6-13(18)9-14/h3-11H,1-2H3,(H,20,21)/b19-10+/t11-/m0/s1
InChIKeyGATJIIMVYQOYJS-VSMYLPJWSA-N
MW378.22 g/mol
LogP4.06
Rot. Bonds6

About (2S)-2-[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]propanoic acid

(2S)-2-[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]propanoic acid (PubChem CID 126236940) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is (2S)-2-[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]propanoic acid
PubChem CID126236940
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name(2S)-2-[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]propanoic acid
SMILESCOc1cccc(/C=N/c2cccc(Br)c2)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C17H16BrNO4/c1-11(17(20)21)23-16-12(5-3-8-15(16)22-2)10-19-14-7-4-6-13(18)9-14/h3-11H,1-2H3,(H,20,21)/b19-10+/t11-/m0/s1
InChIKeyGATJIIMVYQOYJS-VSMYLPJWSA-N
XLogP4.06
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[2-methoxy-6-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid
CID 126247853
5-[[2-[(1S)-1-carboxyethoxy]-3-methoxyphenyl]methylideneamino]-2-chlorobenzoic acid
CID 126238876
(2R)-2-[2-methoxy-6-[(2-methoxyphenyl)iminomethyl]phenoxy]propanoic acid
CID 126243355
(2R)-2-[2-(hydroxyiminomethyl)-6-methoxyphenoxy]propanoic acid
CID 126251082
4-[[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126192828
(2R)-2-[2-[(2,4-difluorophenyl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126247832
(2R)-2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126308632
(2R)-2-[2-methoxy-6-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]propanoic acid
CID 126245097
2-[2-methoxy-6-[[(2-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 3294839
(2S)-2-[2-methoxy-6-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 126249537
(2S)-2-[2-methoxy-6-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 126238421
3-[(2-methoxyphenyl)methylideneamino]benzoic acid
CID 961438

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]propanoic acid (CID 126236940) is (2S)-2-[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]propanoic acid is COc1cccc(/C=N/c2cccc(Br)c2)c1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]propanoic acid?
The InChIKey is GATJIIMVYQOYJS-VSMYLPJWSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-11(17(20)21)23-16-12(5-3-8-15(16)22-2)10-19-14-7-4-6-13(18)9-14/h3-11H,1-2H3,(H,20,21)/b19-10+/t11-/m0/s1.
What are the key properties of (2S)-2-[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]propanoic acid?
(2S)-2-[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]propanoic acid has a molecular weight of 378.22 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126236940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).