2-[[(2E)-2-[(3Z,4E,5Z)-3,4-di(ethylidene)-7-pyrrolidin-1-ylocta-5,7-dien-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-6-fluoro-3-methylphenol

C29H38FN3O — CID 143994206

About 2-[[(2E)-2-[(3Z,4E,5Z)-3,4-di(ethylidene)-7-pyrrolidin-1-ylocta-5,7-dien-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-6-fluoro-3-methylphenol

2-[[(2E)-2-[(3Z,4E,5Z)-3,4-di(ethylidene)-7-pyrrolidin-1-ylocta-5,7-dien-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-6-fluoro-3-methylphenol (PubChem CID 143994206) has the molecular formula C29H38FN3O and a molecular weight of 463.64 g/mol. Its IUPAC name is 2-[[(2E)-2-[(3Z,4E,5Z)-3,4-di(ethylidene)-7-pyrrolidin-1-ylocta-5,7-dien-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-6-fluoro-3-methylphenol.

Molecular Properties

• Compound Name: 2-[[(2E)-2-[(3Z,4E,5Z)-3,4-di(ethylidene)-7-pyrrolidin-1-ylocta-5,7-dien-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-6-fluoro-3-methylphenol
• PubChem CID: 143994206
• Molecular Formula: C29H38FN3O
• Molecular Weight: 463.64 g/mol
• Exact Mass: 463.30
• IUPAC Name: 2-[[(2E)-2-[(3Z,4E,5Z)-3,4-di(ethylidene)-7-pyrrolidin-1-ylocta-5,7-dien-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-6-fluoro-3-methylphenol
• SMILES: C=C1NCCN(Cc2c(C)ccc(F)c2O)/C1=C(C)/C(=C\C)C(/C=C\C(=C)N1CCCC1)=C/C
• InChI: InChI=1S/C29H38FN3O/c1-7-24(13-12-21(4)32-16-9-10-17-32)25(8-2)22(5)28-23(6)31-15-18-33(28)19-26-20(3)11-14-27(30)29(26)34/h7-8,11-14,31,34H,4,6,9-10,15-19H2,1-3,5H3/b13-12-,24-7+,25-8+,28-22+
• InChIKey: ICXWOUHJBRNJTN-JAJRXGGOSA-N
• XLogP: 6.09
• TPSA: 38.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.64
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-2-[(3Z,4E,5Z)-3,4-di(ethylidene)-7-pyrrolidin-1-ylocta-5,7-dien-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-6-fluoro-3-methylphenol?

The IUPAC name of 2-[[(2E)-2-[(3Z,4E,5Z)-3,4-di(ethylidene)-7-pyrrolidin-1-ylocta-5,7-dien-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-6-fluoro-3-methylphenol (CID 143994206) is 2-[[(2E)-2-[(3Z,4E,5Z)-3,4-di(ethylidene)-7-pyrrolidin-1-ylocta-5,7-dien-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-6-fluoro-3-methylphenol.

What is the SMILES notation for 2-[[(2E)-2-[(3Z,4E,5Z)-3,4-di(ethylidene)-7-pyrrolidin-1-ylocta-5,7-dien-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-6-fluoro-3-methylphenol?

The canonical SMILES for 2-[[(2E)-2-[(3Z,4E,5Z)-3,4-di(ethylidene)-7-pyrrolidin-1-ylocta-5,7-dien-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-6-fluoro-3-methylphenol is C=C1NCCN(Cc2c(C)ccc(F)c2O)/C1=C(C)/C(=C\C)C(/C=C\C(=C)N1CCCC1)=C/C.

What is the InChIKey of 2-[[(2E)-2-[(3Z,4E,5Z)-3,4-di(ethylidene)-7-pyrrolidin-1-ylocta-5,7-dien-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-6-fluoro-3-methylphenol?

The InChIKey is ICXWOUHJBRNJTN-JAJRXGGOSA-N. The full InChI is InChI=1S/C29H38FN3O/c1-7-24(13-12-21(4)32-16-9-10-17-32)25(8-2)22(5)28-23(6)31-15-18-33(28)19-26-20(3)11-14-27(30)29(26)34/h7-8,11-14,31,34H,4,6,9-10,15-19H2,1-3,5H3/b13-12-,24-7+,25-8+,28-22+.

What are the key properties of 2-[[(2E)-2-[(3Z,4E,5Z)-3,4-di(ethylidene)-7-pyrrolidin-1-ylocta-5,7-dien-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-6-fluoro-3-methylphenol?

2-[[(2E)-2-[(3Z,4E,5Z)-3,4-di(ethylidene)-7-pyrrolidin-1-ylocta-5,7-dien-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-6-fluoro-3-methylphenol has a molecular weight of 463.64 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2E)-2-[(3Z,4E,5Z)-3,4-di(ethylidene)-7-pyrrolidin-1-ylocta-5,7-dien-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-6-fluoro-3-methylphenol is sourced from PubChem (CID 143994206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).