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

C28H35F2N3O — CID 135229987

IUPAC2-[[(2E)-2-[(3Z,4E,5Z)-3,4-di(ethylidene)-7-pyrrolidin-1-ylocta-5,7-dien-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-3,6-difluorophenol
SMILESC=C1NCCN(Cc2c(F)ccc(F)c2O)/C1=C(C)/C(=C\C)C(/C=C\C(=C)N1CCCC1)=C/C
InChIInChI=1S/C28H35F2N3O/c1-6-22(11-10-19(3)32-15-8-9-16-32)23(7-2)20(4)27-21(5)31-14-17-33(27)18-24-25(29)12-13-26(30)28(24)34/h6-7,10-13,31,34H,3,5,8-9,14-18H2,1-2,4H3/b11-10-,22-6+,23-7+,27-20+
InChIKeyUTULVAMLKQICQM-OQLXAFKCSA-N
MW467.60 g/mol
LogP5.92
Rot. Bonds7

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]-3,6-difluorophenol

2-[[(2E)-2-[(3Z,4E,5Z)-3,4-di(ethylidene)-7-pyrrolidin-1-ylocta-5,7-dien-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-3,6-difluorophenol (PubChem CID 135229987) has the molecular formula C28H35F2N3O and a molecular weight of 467.60 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]-3,6-difluorophenol.

Molecular Properties

Compound Name2-[[(2E)-2-[(3Z,4E,5Z)-3,4-di(ethylidene)-7-pyrrolidin-1-ylocta-5,7-dien-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-3,6-difluorophenol
PubChem CID135229987
Molecular FormulaC28H35F2N3O
Molecular Weight467.60 g/mol
Exact Mass467.27
IUPAC Name2-[[(2E)-2-[(3Z,4E,5Z)-3,4-di(ethylidene)-7-pyrrolidin-1-ylocta-5,7-dien-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-3,6-difluorophenol
SMILESC=C1NCCN(Cc2c(F)ccc(F)c2O)/C1=C(C)/C(=C\C)C(/C=C\C(=C)N1CCCC1)=C/C
InChIInChI=1S/C28H35F2N3O/c1-6-22(11-10-19(3)32-15-8-9-16-32)23(7-2)20(4)27-21(5)31-14-17-33(27)18-24-25(29)12-13-26(30)28(24)34/h6-7,10-13,31,34H,3,5,8-9,14-18H2,1-2,4H3/b11-10-,22-6+,23-7+,27-20+
InChIKeyUTULVAMLKQICQM-OQLXAFKCSA-N
XLogP5.92
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.60
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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]-3,6-difluorophenol?
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]-3,6-difluorophenol (CID 135229987) 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]-3,6-difluorophenol.
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]-3,6-difluorophenol?
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]-3,6-difluorophenol is C=C1NCCN(Cc2c(F)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]-3,6-difluorophenol?
The InChIKey is UTULVAMLKQICQM-OQLXAFKCSA-N. The full InChI is InChI=1S/C28H35F2N3O/c1-6-22(11-10-19(3)32-15-8-9-16-32)23(7-2)20(4)27-21(5)31-14-17-33(27)18-24-25(29)12-13-26(30)28(24)34/h6-7,10-13,31,34H,3,5,8-9,14-18H2,1-2,4H3/b11-10-,22-6+,23-7+,27-20+.
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]-3,6-difluorophenol?
2-[[(2E)-2-[(3Z,4E,5Z)-3,4-di(ethylidene)-7-pyrrolidin-1-ylocta-5,7-dien-2-ylidene]-3-methylidenepiperazin-1-yl]methyl]-3,6-difluorophenol has a molecular weight of 467.60 g/mol, XLogP of 5.92, 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]-3,6-difluorophenol is sourced from PubChem (CID 135229987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).