2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]phenoxy]acetic acid

C16H13BrClNO3 — CID 126206778

IUPAC2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]phenoxy]acetic acid
SMILESCc1ccc(/N=C/c2ccc(OCC(=O)O)c(Br)c2)cc1Cl
InChIInChI=1S/C16H13BrClNO3/c1-10-2-4-12(7-14(10)18)19-8-11-3-5-15(13(17)6-11)22-9-16(20)21/h2-8H,9H2,1H3,(H,20,21)/b19-8+
InChIKeyIERPSLDPYQGEAA-UFWORHAWSA-N
MW382.64 g/mol
LogP4.62
Rot. Bonds5

About 2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]phenoxy]acetic acid

2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]phenoxy]acetic acid (PubChem CID 126206778) has the molecular formula C16H13BrClNO3 and a molecular weight of 382.64 g/mol. Its IUPAC name is 2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]phenoxy]acetic acid
PubChem CID126206778
Molecular FormulaC16H13BrClNO3
Molecular Weight382.64 g/mol
Exact Mass380.98
IUPAC Name2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]phenoxy]acetic acid
SMILESCc1ccc(/N=C/c2ccc(OCC(=O)O)c(Br)c2)cc1Cl
InChIInChI=1S/C16H13BrClNO3/c1-10-2-4-12(7-14(10)18)19-8-11-3-5-15(13(17)6-11)22-9-16(20)21/h2-8H,9H2,1H3,(H,20,21)/b19-8+
InChIKeyIERPSLDPYQGEAA-UFWORHAWSA-N
XLogP4.62
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.64
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-ethoxyphenoxy]acetic acid
CID 126222878
2-[2-bromo-4-[(E)-hydroxyiminomethyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126268263
2-[2-bromo-4-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenoxy]acetic acid
CID 86814326
4-[[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126220648
1-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(3-chloro-4-methylphenyl)methanimine
CID 126217459
N-(3-chloro-4-methylphenyl)-1-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methanimine
CID 126216784
N-(3-chloro-4-methylphenyl)-2-[4-[(3,4-dimethylphenyl)iminomethyl]-2-ethoxyphenoxy]acetamide
CID 126209044
ethyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3951717
2-[2-bromo-4-[(2-methylphenyl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126220676
2-[2-bromo-4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137162291
2-[3-[(3,4-dimethylphenyl)iminomethyl]phenoxy]acetic acid
CID 126205614
2-[4-[(3,4-dichlorophenyl)iminomethyl]-2-methoxyphenoxy]acetamide
CID 1018512

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]phenoxy]acetic acid (CID 126206778) is 2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]phenoxy]acetic acid is Cc1ccc(/N=C/c2ccc(OCC(=O)O)c(Br)c2)cc1Cl.
What is the InChIKey of 2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]phenoxy]acetic acid?
The InChIKey is IERPSLDPYQGEAA-UFWORHAWSA-N. The full InChI is InChI=1S/C16H13BrClNO3/c1-10-2-4-12(7-14(10)18)19-8-11-3-5-15(13(17)6-11)22-9-16(20)21/h2-8H,9H2,1H3,(H,20,21)/b19-8+.
What are the key properties of 2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]phenoxy]acetic acid?
2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]phenoxy]acetic acid has a molecular weight of 382.64 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]phenoxy]acetic acid is sourced from PubChem (CID 126206778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).