ethyl 2-[4-bromo-2-methoxy-6-[(4-methylphenyl)iminomethyl]phenoxy]acetate

C19H20BrNO4 — CID 1478243

IUPACethyl 2-[4-bromo-2-methoxy-6-[(4-methylphenyl)iminomethyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(/C=N/c2ccc(C)cc2)cc(Br)cc1OC
InChIInChI=1S/C19H20BrNO4/c1-4-24-18(22)12-25-19-14(9-15(20)10-17(19)23-3)11-21-16-7-5-13(2)6-8-16/h5-11H,4,12H2,1-3H3/b21-11+
InChIKeyNUVHKLTUPBVATC-SRZZPIQSSA-N
MW406.28 g/mol
LogP4.46
Rot. Bonds7

About ethyl 2-[4-bromo-2-methoxy-6-[(4-methylphenyl)iminomethyl]phenoxy]acetate

ethyl 2-[4-bromo-2-methoxy-6-[(4-methylphenyl)iminomethyl]phenoxy]acetate (PubChem CID 1478243) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is ethyl 2-[4-bromo-2-methoxy-6-[(4-methylphenyl)iminomethyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-2-methoxy-6-[(4-methylphenyl)iminomethyl]phenoxy]acetate
PubChem CID1478243
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Nameethyl 2-[4-bromo-2-methoxy-6-[(4-methylphenyl)iminomethyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(/C=N/c2ccc(C)cc2)cc(Br)cc1OC
InChIInChI=1S/C19H20BrNO4/c1-4-24-18(22)12-25-19-14(9-15(20)10-17(19)23-3)11-21-16-7-5-13(2)6-8-16/h5-11H,4,12H2,1-3H3/b21-11+
InChIKeyNUVHKLTUPBVATC-SRZZPIQSSA-N
XLogP4.46
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-bromo-2-[(3-chlorophenyl)iminomethyl]-6-methoxyphenoxy]acetate
CID 1478246
4-bromo-2-methoxy-6-[(4-methylphenyl)iminomethyl]phenol
CID 1478235
1-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-methylphenyl)methanimine
CID 50885371
ethyl 2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126319218
N-[[5-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 20986539
1-(2-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-methylphenyl)methanimine
CID 19582469
4-bromo-2-[[4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]phenyl]phenyl]iminomethyl]-6-methoxyphenol
CID 135619923
ethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate
CID 1286584
ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate
CID 112620712
ethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 875019
ethyl 2-(4-iodo-2,6-dimethoxyphenoxy)acetate
CID 22485514
ethyl 2-[4-bromo-2-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126299209

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-2-methoxy-6-[(4-methylphenyl)iminomethyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-bromo-2-methoxy-6-[(4-methylphenyl)iminomethyl]phenoxy]acetate (CID 1478243) is ethyl 2-[4-bromo-2-methoxy-6-[(4-methylphenyl)iminomethyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-bromo-2-methoxy-6-[(4-methylphenyl)iminomethyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-bromo-2-methoxy-6-[(4-methylphenyl)iminomethyl]phenoxy]acetate is CCOC(=O)COc1c(/C=N/c2ccc(C)cc2)cc(Br)cc1OC.
What is the InChIKey of ethyl 2-[4-bromo-2-methoxy-6-[(4-methylphenyl)iminomethyl]phenoxy]acetate?
The InChIKey is NUVHKLTUPBVATC-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H20BrNO4/c1-4-24-18(22)12-25-19-14(9-15(20)10-17(19)23-3)11-21-16-7-5-13(2)6-8-16/h5-11H,4,12H2,1-3H3/b21-11+.
What are the key properties of ethyl 2-[4-bromo-2-methoxy-6-[(4-methylphenyl)iminomethyl]phenoxy]acetate?
ethyl 2-[4-bromo-2-methoxy-6-[(4-methylphenyl)iminomethyl]phenoxy]acetate has a molecular weight of 406.28 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-2-methoxy-6-[(4-methylphenyl)iminomethyl]phenoxy]acetate is sourced from PubChem (CID 1478243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).