1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide

C32H32N6O8 — CID 175665284

About 1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide

1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide (PubChem CID 175665284) has the molecular formula C32H32N6O8 and a molecular weight of 628.64 g/mol. Its IUPAC name is 1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide
• PubChem CID: 175665284
• Molecular Formula: C32H32N6O8
• Molecular Weight: 628.64 g/mol
• Exact Mass: 628.23
• IUPAC Name: 1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide
• SMILES: CCCNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)NCCC)cc1
• InChI: InChI=1S/C32H32N6O8/c1-3-15-33-31(41)27(19-21-7-5-9-25(17-21)37(43)44)35-29(39)23-11-13-24(14-12-23)30(40)36-28(32(42)34-16-4-2)20-22-8-6-10-26(18-22)38(45)46/h5-14,17-20H,3-4,15-16H2,1-2H3,(H,33,41)(H,34,42)(H,35,39)(H,36,40)/b27-19+,28-20+
• InChIKey: YUZQGZBIQKPFOS-MKYUKRCKSA-N
• XLogP: 4.10
• TPSA: 202.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.64
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide (CID 175665284) is 1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide is CCCNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)NCCC)cc1.

What is the InChIKey of 1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide?

The InChIKey is YUZQGZBIQKPFOS-MKYUKRCKSA-N. The full InChI is InChI=1S/C32H32N6O8/c1-3-15-33-31(41)27(19-21-7-5-9-25(17-21)37(43)44)35-29(39)23-11-13-24(14-12-23)30(40)36-28(32(42)34-16-4-2)20-22-8-6-10-26(18-22)38(45)46/h5-14,17-20H,3-4,15-16H2,1-2H3,(H,33,41)(H,34,42)(H,35,39)(H,36,40)/b27-19+,28-20+.

What are the key properties of 1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide?

1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide has a molecular weight of 628.64 g/mol, XLogP of 4.10, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 175665284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).