(2Z,4Z)-2-[(E)-but-1-enyl]-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]hexa-2,4-dienenitrile;ethane

C31H37N3O — CID 153371591

About (2Z,4Z)-2-[(E)-but-1-enyl]-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]hexa-2,4-dienenitrile;ethane

(2Z,4Z)-2-[(E)-but-1-enyl]-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]hexa-2,4-dienenitrile;ethane (PubChem CID 153371591) has the molecular formula C31H37N3O and a molecular weight of 467.66 g/mol. Its IUPAC name is (2Z,4Z)-2-[(E)-but-1-enyl]-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]hexa-2,4-dienenitrile;ethane.

Molecular Properties

• Compound Name: (2Z,4Z)-2-[(E)-but-1-enyl]-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]hexa-2,4-dienenitrile;ethane
• PubChem CID: 153371591
• Molecular Formula: C31H37N3O
• Molecular Weight: 467.66 g/mol
• Exact Mass: 467.29
• IUPAC Name: (2Z,4Z)-2-[(E)-but-1-enyl]-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]hexa-2,4-dienenitrile;ethane
• SMILES: C/C=C\C(=C(C#N)/C=C/CC)c1ccc(-c2ccc3cc(N4CCN(C)CC4)ccc3c2)o1.CC
• InChI: InChI=1S/C29H31N3O.C2H6/c1-4-6-8-25(21-30)27(7-5-2)29-14-13-28(33-29)24-10-9-23-20-26(12-11-22(23)19-24)32-17-15-31(3)16-18-32;1-2/h5-14,19-20H,4,15-18H2,1-3H3;1-2H3/b7-5-,8-6+,27-25-
• InChIKey: DDUJJKRKWZEHRK-BAMSHPHWSA-N
• XLogP: 7.70
• TPSA: 43.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.66
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-[(E)-but-1-enyl]-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]hexa-2,4-dienenitrile;ethane?

The IUPAC name of (2Z,4Z)-2-[(E)-but-1-enyl]-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]hexa-2,4-dienenitrile;ethane (CID 153371591) is (2Z,4Z)-2-[(E)-but-1-enyl]-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]hexa-2,4-dienenitrile;ethane.

What is the SMILES notation for (2Z,4Z)-2-[(E)-but-1-enyl]-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]hexa-2,4-dienenitrile;ethane?

The canonical SMILES for (2Z,4Z)-2-[(E)-but-1-enyl]-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]hexa-2,4-dienenitrile;ethane is C/C=C\C(=C(C#N)/C=C/CC)c1ccc(-c2ccc3cc(N4CCN(C)CC4)ccc3c2)o1.CC.

What is the InChIKey of (2Z,4Z)-2-[(E)-but-1-enyl]-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]hexa-2,4-dienenitrile;ethane?

The InChIKey is DDUJJKRKWZEHRK-BAMSHPHWSA-N. The full InChI is InChI=1S/C29H31N3O.C2H6/c1-4-6-8-25(21-30)27(7-5-2)29-14-13-28(33-29)24-10-9-23-20-26(12-11-22(23)19-24)32-17-15-31(3)16-18-32;1-2/h5-14,19-20H,4,15-18H2,1-3H3;1-2H3/b7-5-,8-6+,27-25-;.

What are the key properties of (2Z,4Z)-2-[(E)-but-1-enyl]-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]hexa-2,4-dienenitrile;ethane?

(2Z,4Z)-2-[(E)-but-1-enyl]-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]hexa-2,4-dienenitrile;ethane has a molecular weight of 467.66 g/mol, XLogP of 7.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4Z)-2-[(E)-but-1-enyl]-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]hexa-2,4-dienenitrile;ethane is sourced from PubChem (CID 153371591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).