2-(4-bromo-3-methylphenoxy)-N-[[4-[[2-(4-bromo-3-methylphenoxy)acetyl]iminomethyl]phenyl]methylidene]acetamide

C26H22Br2N2O4 — CID 4501172

IUPAC2-(4-bromo-3-methylphenoxy)-N-[[4-[[2-(4-bromo-3-methylphenoxy)acetyl]iminomethyl]phenyl]methylidene]acetamide
SMILESCc1cc(OCC(=O)/N=C/c2ccc(/C=N/C(=O)COc3ccc(Br)c(C)c3)cc2)ccc1Br
InChIInChI=1S/C26H22Br2N2O4/c1-17-11-21(7-9-23(17)27)33-15-25(31)29-13-19-3-5-20(6-4-19)14-30-26(32)16-34-22-8-10-24(28)18(2)12-22/h3-14H,15-16H2,1-2H3/b29-13+,30-14+
InChIKeyBMFGZOFGNIFPHO-HZUVFDMRSA-N
MW586.28 g/mol
LogP5.88
Rot. Bonds8

About 2-(4-bromo-3-methylphenoxy)-N-[[4-[[2-(4-bromo-3-methylphenoxy)acetyl]iminomethyl]phenyl]methylidene]acetamide

2-(4-bromo-3-methylphenoxy)-N-[[4-[[2-(4-bromo-3-methylphenoxy)acetyl]iminomethyl]phenyl]methylidene]acetamide (PubChem CID 4501172) has the molecular formula C26H22Br2N2O4 and a molecular weight of 586.28 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenoxy)-N-[[4-[[2-(4-bromo-3-methylphenoxy)acetyl]iminomethyl]phenyl]methylidene]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenoxy)-N-[[4-[[2-(4-bromo-3-methylphenoxy)acetyl]iminomethyl]phenyl]methylidene]acetamide
PubChem CID4501172
Molecular FormulaC26H22Br2N2O4
Molecular Weight586.28 g/mol
Exact Mass583.99
IUPAC Name2-(4-bromo-3-methylphenoxy)-N-[[4-[[2-(4-bromo-3-methylphenoxy)acetyl]iminomethyl]phenyl]methylidene]acetamide
SMILESCc1cc(OCC(=O)/N=C/c2ccc(/C=N/C(=O)COc3ccc(Br)c(C)c3)cc2)ccc1Br
InChIInChI=1S/C26H22Br2N2O4/c1-17-11-21(7-9-23(17)27)33-15-25(31)29-13-19-3-5-20(6-4-19)14-30-26(32)16-34-22-8-10-24(28)18(2)12-22/h3-14H,15-16H2,1-2H3/b29-13+,30-14+
InChIKeyBMFGZOFGNIFPHO-HZUVFDMRSA-N
XLogP5.88
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.28
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-[[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
CID 19190233
2-(4-bromo-3-methylphenoxy)-N-[(E)-(4-butoxyphenyl)methylideneamino]acetamide
CID 19189802
2-(4-bromo-3-methylphenoxy)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19190500
ethyl 4-(4-bromo-3-methylphenoxy)-3-oxobutanoate
CID 83140810
(4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate
CID 19179258
(E)-N'-[2-(4-bromo-3-methylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide
CID 6121079
2-(4-bromo-3-methylphenoxy)-1-cyclopentylethanone
CID 104752208
2-(4-bromo-3-methylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 730217
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-ethylphenoxy)acetohydrazide
CID 3376998
2-(4-bromo-3-methylphenoxy)-1-(2-chlorophenyl)ethanone
CID 83140397
2-(4-bromo-3-methylphenoxy)-1-cyclohexylethanone
CID 113449053
2-(4-bromo-3-methylphenoxy)-1-(2,6-difluorophenyl)ethanone
CID 83140068

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-[[4-[[2-(4-bromo-3-methylphenoxy)acetyl]iminomethyl]phenyl]methylidene]acetamide?
The IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-[[4-[[2-(4-bromo-3-methylphenoxy)acetyl]iminomethyl]phenyl]methylidene]acetamide (CID 4501172) is 2-(4-bromo-3-methylphenoxy)-N-[[4-[[2-(4-bromo-3-methylphenoxy)acetyl]iminomethyl]phenyl]methylidene]acetamide.
What is the SMILES notation for 2-(4-bromo-3-methylphenoxy)-N-[[4-[[2-(4-bromo-3-methylphenoxy)acetyl]iminomethyl]phenyl]methylidene]acetamide?
The canonical SMILES for 2-(4-bromo-3-methylphenoxy)-N-[[4-[[2-(4-bromo-3-methylphenoxy)acetyl]iminomethyl]phenyl]methylidene]acetamide is Cc1cc(OCC(=O)/N=C/c2ccc(/C=N/C(=O)COc3ccc(Br)c(C)c3)cc2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenoxy)-N-[[4-[[2-(4-bromo-3-methylphenoxy)acetyl]iminomethyl]phenyl]methylidene]acetamide?
The InChIKey is BMFGZOFGNIFPHO-HZUVFDMRSA-N. The full InChI is InChI=1S/C26H22Br2N2O4/c1-17-11-21(7-9-23(17)27)33-15-25(31)29-13-19-3-5-20(6-4-19)14-30-26(32)16-34-22-8-10-24(28)18(2)12-22/h3-14H,15-16H2,1-2H3/b29-13+,30-14+.
What are the key properties of 2-(4-bromo-3-methylphenoxy)-N-[[4-[[2-(4-bromo-3-methylphenoxy)acetyl]iminomethyl]phenyl]methylidene]acetamide?
2-(4-bromo-3-methylphenoxy)-N-[[4-[[2-(4-bromo-3-methylphenoxy)acetyl]iminomethyl]phenyl]methylidene]acetamide has a molecular weight of 586.28 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenoxy)-N-[[4-[[2-(4-bromo-3-methylphenoxy)acetyl]iminomethyl]phenyl]methylidene]acetamide is sourced from PubChem (CID 4501172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).