2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide

C29H25BrN2O3 — CID 19190499

IUPAC2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCc1ccc(COc2ccc(/C=N/NC(=O)COc3ccc(-c4ccccc4)cc3Br)cc2)cc1
InChIInChI=1S/C29H25BrN2O3/c1-21-7-9-23(10-8-21)19-34-26-14-11-22(12-15-26)18-31-32-29(33)20-35-28-16-13-25(17-27(28)30)24-5-3-2-4-6-24/h2-18H,19-20H2,1H3,(H,32,33)/b31-18+
InChIKeyIGLAXEPWDIMBTR-FDAWAROLSA-N
MW529.43 g/mol
LogP6.53
Rot. Bonds9

About 2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide

2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 19190499) has the molecular formula C29H25BrN2O3 and a molecular weight of 529.43 g/mol. Its IUPAC name is 2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID19190499
Molecular FormulaC29H25BrN2O3
Molecular Weight529.43 g/mol
Exact Mass528.10
IUPAC Name2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCc1ccc(COc2ccc(/C=N/NC(=O)COc3ccc(-c4ccccc4)cc3Br)cc2)cc1
InChIInChI=1S/C29H25BrN2O3/c1-21-7-9-23(10-8-21)19-34-26-14-11-22(12-15-26)18-31-32-29(33)20-35-28-16-13-25(17-27(28)30)24-5-3-2-4-6-24/h2-18H,19-20H2,1H3,(H,32,33)/b31-18+
InChIKeyIGLAXEPWDIMBTR-FDAWAROLSA-N
XLogP6.53
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.43
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19189850
2-(2,5-dimethylphenoxy)-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3297073
2-(2-ethylphenoxy)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19183108
2-(4-bromo-3-methylphenoxy)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19190500
2-(2-bromo-4-methylphenoxy)-N-[[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 5087700
N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 19183113
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6142910
N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide
CID 3601208
2-(2-bromo-4-phenylphenoxy)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide
CID 19190177
2-(4-chloro-2-methylphenoxy)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19190504
2-(4-methyl-2-nitrophenoxy)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 41031515
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-bromo-4-phenylphenoxy)acetamide
CID 135825107

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide (CID 19190499) is 2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide is Cc1ccc(COc2ccc(/C=N/NC(=O)COc3ccc(-c4ccccc4)cc3Br)cc2)cc1.
What is the InChIKey of 2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is IGLAXEPWDIMBTR-FDAWAROLSA-N. The full InChI is InChI=1S/C29H25BrN2O3/c1-21-7-9-23(10-8-21)19-34-26-14-11-22(12-15-26)18-31-32-29(33)20-35-28-16-13-25(17-27(28)30)24-5-3-2-4-6-24/h2-18H,19-20H2,1H3,(H,32,33)/b31-18+.
What are the key properties of 2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?
2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 529.43 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-phenylphenoxy)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 19190499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).