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

C30H39F2N3O — CID 143994168

IUPAC2-[[(2E)-2-[(3Z,4E,5Z)-3,4-di(ethylidene)-7-pyrrolidin-1-ylocta-5,7-dien-2-ylidene]-3-propan-2-ylidenepiperazin-1-yl]methyl]-3,6-difluorophenol
SMILESC=C(/C=C\C(=C/C)C(=C\C)\C(C)=C1/C(=C(C)C)NCCN1Cc1c(F)ccc(F)c1O)N1CCCC1
InChIInChI=1S/C30H39F2N3O/c1-7-23(12-11-21(5)34-16-9-10-17-34)24(8-2)22(6)29-28(20(3)4)33-15-18-35(29)19-25-26(31)13-14-27(32)30(25)36/h7-8,11-14,33,36H,5,9-10,15-19H2,1-4,6H3/b12-11-,23-7+,24-8+,29-22+
InChIKeyBNSHALWLHFGRRR-NLTFHHCWSA-N
MW495.66 g/mol
LogP6.70
Rot. Bonds7

About 2-[[(2E)-2-[(3Z,4E,5Z)-3,4-di(ethylidene)-7-pyrrolidin-1-ylocta-5,7-dien-2-ylidene]-3-propan-2-ylidenepiperazin-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-propan-2-ylidenepiperazin-1-yl]methyl]-3,6-difluorophenol (PubChem CID 143994168) has the molecular formula C30H39F2N3O and a molecular weight of 495.66 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-propan-2-ylidenepiperazin-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-propan-2-ylidenepiperazin-1-yl]methyl]-3,6-difluorophenol
PubChem CID143994168
Molecular FormulaC30H39F2N3O
Molecular Weight495.66 g/mol
Exact Mass495.31
IUPAC Name2-[[(2E)-2-[(3Z,4E,5Z)-3,4-di(ethylidene)-7-pyrrolidin-1-ylocta-5,7-dien-2-ylidene]-3-propan-2-ylidenepiperazin-1-yl]methyl]-3,6-difluorophenol
SMILESC=C(/C=C\C(=C/C)C(=C\C)\C(C)=C1/C(=C(C)C)NCCN1Cc1c(F)ccc(F)c1O)N1CCCC1
InChIInChI=1S/C30H39F2N3O/c1-7-23(12-11-21(5)34-16-9-10-17-34)24(8-2)22(6)29-28(20(3)4)33-15-18-35(29)19-25-26(31)13-14-27(32)30(25)36/h7-8,11-14,33,36H,5,9-10,15-19H2,1-4,6H3/b12-11-,23-7+,24-8+,29-22+
InChIKeyBNSHALWLHFGRRR-NLTFHHCWSA-N
XLogP6.70
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 56.70
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-propan-2-ylidenepiperazin-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-propan-2-ylidenepiperazin-1-yl]methyl]-3,6-difluorophenol (CID 143994168) is 2-[[(2E)-2-[(3Z,4E,5Z)-3,4-di(ethylidene)-7-pyrrolidin-1-ylocta-5,7-dien-2-ylidene]-3-propan-2-ylidenepiperazin-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-propan-2-ylidenepiperazin-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-propan-2-ylidenepiperazin-1-yl]methyl]-3,6-difluorophenol is C=C(/C=C\C(=C/C)C(=C\C)\C(C)=C1/C(=C(C)C)NCCN1Cc1c(F)ccc(F)c1O)N1CCCC1.
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-propan-2-ylidenepiperazin-1-yl]methyl]-3,6-difluorophenol?
The InChIKey is BNSHALWLHFGRRR-NLTFHHCWSA-N. The full InChI is InChI=1S/C30H39F2N3O/c1-7-23(12-11-21(5)34-16-9-10-17-34)24(8-2)22(6)29-28(20(3)4)33-15-18-35(29)19-25-26(31)13-14-27(32)30(25)36/h7-8,11-14,33,36H,5,9-10,15-19H2,1-4,6H3/b12-11-,23-7+,24-8+,29-22+.
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-propan-2-ylidenepiperazin-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-propan-2-ylidenepiperazin-1-yl]methyl]-3,6-difluorophenol has a molecular weight of 495.66 g/mol, XLogP of 6.70, 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-propan-2-ylidenepiperazin-1-yl]methyl]-3,6-difluorophenol is sourced from PubChem (CID 143994168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).