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

C20H14Br2N2O3 — CID 135867742

IUPACN-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-phenylbenzamide
SMILESO=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H14Br2N2O3/c21-16-10-15(18(25)17(22)19(16)26)11-23-24-20(27)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11,25-26H,(H,24,27)/b23-11+
InChIKeyMCVUTQRJNVPFIL-FOKLQQMPSA-N
MW490.15 g/mol
LogP5.05
Rot. Bonds4

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

N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-phenylbenzamide (PubChem CID 135867742) has the molecular formula C20H14Br2N2O3 and a molecular weight of 490.15 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-phenylbenzamide
PubChem CID135867742
Molecular FormulaC20H14Br2N2O3
Molecular Weight490.15 g/mol
Exact Mass487.94
IUPAC NameN-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-phenylbenzamide
SMILESO=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H14Br2N2O3/c21-16-10-15(18(25)17(22)19(16)26)11-23-24-20(27)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11,25-26H,(H,24,27)/b23-11+
InChIKeyMCVUTQRJNVPFIL-FOKLQQMPSA-N
XLogP5.05
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.15
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-phenylbenzamide?
The IUPAC name of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-phenylbenzamide (CID 135867742) is N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-phenylbenzamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-phenylbenzamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-phenylbenzamide is O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-phenylbenzamide?
The InChIKey is MCVUTQRJNVPFIL-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H14Br2N2O3/c21-16-10-15(18(25)17(22)19(16)26)11-23-24-20(27)14-8-6-13(7-9-14)12-4-2-1-3-5-12/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-phenylbenzamide?
N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-phenylbenzamide has a molecular weight of 490.15 g/mol, XLogP of 5.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-phenylbenzamide is sourced from PubChem (CID 135867742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).