2-(2-bromo-4-phenylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide

C28H31BrN2O4 — CID 19190081

IUPAC2-(2-bromo-4-phenylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCCCCCCOc1ccc(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2Br)cc1OC
InChIInChI=1S/C28H31BrN2O4/c1-3-4-5-9-16-34-26-14-12-21(17-27(26)33-2)19-30-31-28(32)20-35-25-15-13-23(18-24(25)29)22-10-7-6-8-11-22/h6-8,10-15,17-19H,3-5,9,16,20H2,1-2H3,(H,31,32)/b30-19+
InChIKeyHIKZEADAVACKOK-NDZAJKAJSA-N
MW539.47 g/mol
LogP6.61
Rot. Bonds13

About 2-(2-bromo-4-phenylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide

2-(2-bromo-4-phenylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 19190081) has the molecular formula C28H31BrN2O4 and a molecular weight of 539.47 g/mol. Its IUPAC name is 2-(2-bromo-4-phenylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-phenylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID19190081
Molecular FormulaC28H31BrN2O4
Molecular Weight539.47 g/mol
Exact Mass538.15
IUPAC Name2-(2-bromo-4-phenylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCCCCCCOc1ccc(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2Br)cc1OC
InChIInChI=1S/C28H31BrN2O4/c1-3-4-5-9-16-34-26-14-12-21(17-27(26)33-2)19-30-31-28(32)20-35-25-15-13-23(18-24(25)29)22-10-7-6-8-11-22/h6-8,10-15,17-19H,3-5,9,16,20H2,1-2H3,(H,31,32)/b30-19+
InChIKeyHIKZEADAVACKOK-NDZAJKAJSA-N
XLogP6.61
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.47
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide
CID 19190177
2-(2,4-dibromophenoxy)-N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 19189995
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(2-bromo-4-phenylphenoxy)acetamide
CID 19190538
2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 19190083
2-(2-bromophenoxy)-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 19189983
2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide
CID 19207986
2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide
CID 19190052
2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 19190069
N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-phenylpropanamide
CID 6874166
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-bromo-4-phenylphenoxy)acetamide
CID 135825107
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 19165701
N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 19169737

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-phenylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-4-phenylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide (CID 19190081) is 2-(2-bromo-4-phenylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-4-phenylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-4-phenylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide is CCCCCCOc1ccc(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2Br)cc1OC.
What is the InChIKey of 2-(2-bromo-4-phenylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is HIKZEADAVACKOK-NDZAJKAJSA-N. The full InChI is InChI=1S/C28H31BrN2O4/c1-3-4-5-9-16-34-26-14-12-21(17-27(26)33-2)19-30-31-28(32)20-35-25-15-13-23(18-24(25)29)22-10-7-6-8-11-22/h6-8,10-15,17-19H,3-5,9,16,20H2,1-2H3,(H,31,32)/b30-19+.
What are the key properties of 2-(2-bromo-4-phenylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide?
2-(2-bromo-4-phenylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 539.47 g/mol, XLogP of 6.61, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-phenylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 19190081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).