N-[(E)-3-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide

C26H23Br2N5O6 — CID 136815888

About N-[(E)-3-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide

N-[(E)-3-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide (PubChem CID 136815888) has the molecular formula C26H23Br2N5O6 and a molecular weight of 661.31 g/mol. Its IUPAC name is N-[(E)-3-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
• PubChem CID: 136815888
• Molecular Formula: C26H23Br2N5O6
• Molecular Weight: 661.31 g/mol
• Exact Mass: 659.00
• IUPAC Name: N-[(E)-3-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
• SMILES: Cc1c(Br)c(O)c(Br)c(O)c1/C=N\NC(=O)/C(=C\c1ccc(N(C)C)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H23Br2N5O6/c1-14-19(23(34)22(28)24(35)21(14)27)13-29-31-26(37)20(12-15-4-8-17(9-5-15)32(2)3)30-25(36)16-6-10-18(11-7-16)33(38)39/h4-13,34-35H,1-3H3,(H,30,36)(H,31,37)/b20-12+,29-13-
• InChIKey: QRRNAMNQUYLGKG-LWXKNMAKSA-N
• XLogP: 4.83
• TPSA: 157.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.31
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?

The IUPAC name of N-[(E)-3-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide (CID 136815888) is N-[(E)-3-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide.

What is the SMILES notation for N-[(E)-3-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?

The canonical SMILES for N-[(E)-3-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide is Cc1c(Br)c(O)c(Br)c(O)c1/C=N\NC(=O)/C(=C\c1ccc(N(C)C)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[(E)-3-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?

The InChIKey is QRRNAMNQUYLGKG-LWXKNMAKSA-N. The full InChI is InChI=1S/C26H23Br2N5O6/c1-14-19(23(34)22(28)24(35)21(14)27)13-29-31-26(37)20(12-15-4-8-17(9-5-15)32(2)3)30-25(36)16-6-10-18(11-7-16)33(38)39/h4-13,34-35H,1-3H3,(H,30,36)(H,31,37)/b20-12+,29-13-.

What are the key properties of N-[(E)-3-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?

N-[(E)-3-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide has a molecular weight of 661.31 g/mol, XLogP of 4.83, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 136815888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).