N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-phenoxybenzamide

C20H14Br2N2O4 — CID 135867741

IUPACN-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-phenoxybenzamide
SMILESO=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H14Br2N2O4/c21-16-10-13(18(25)17(22)19(16)26)11-23-24-20(27)12-6-8-15(9-7-12)28-14-4-2-1-3-5-14/h1-11,25-26H,(H,24,27)/b23-11+
InChIKeyVUWBDIWDXFWIPO-FOKLQQMPSA-N
MW506.15 g/mol
LogP5.18
Rot. Bonds5

About N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-phenoxybenzamide

N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-phenoxybenzamide (PubChem CID 135867741) has the molecular formula C20H14Br2N2O4 and a molecular weight of 506.15 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-phenoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-phenoxybenzamide
PubChem CID135867741
Molecular FormulaC20H14Br2N2O4
Molecular Weight506.15 g/mol
Exact Mass503.93
IUPAC NameN-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-phenoxybenzamide
SMILESO=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H14Br2N2O4/c21-16-10-13(18(25)17(22)19(16)26)11-23-24-20(27)12-6-8-15(9-7-12)28-14-4-2-1-3-5-14/h1-11,25-26H,(H,24,27)/b23-11+
InChIKeyVUWBDIWDXFWIPO-FOKLQQMPSA-N
XLogP5.18
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.15
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-phenoxybenzamide?
The IUPAC name of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-phenoxybenzamide (CID 135867741) is N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-phenoxybenzamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-phenoxybenzamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-phenoxybenzamide is O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-phenoxybenzamide?
The InChIKey is VUWBDIWDXFWIPO-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H14Br2N2O4/c21-16-10-13(18(25)17(22)19(16)26)11-23-24-20(27)12-6-8-15(9-7-12)28-14-4-2-1-3-5-14/h1-11,25-26H,(H,24,27)/b23-11+.
What are the key properties of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-phenoxybenzamide?
N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-phenoxybenzamide has a molecular weight of 506.15 g/mol, XLogP of 5.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-phenoxybenzamide is sourced from PubChem (CID 135867741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).