(5E,7Z)-8-[(Z)-1,2-difluoroethenyl]-2-(2,4-dimethylpenta-1,4-dien-3-ylidene)-11-piperidin-1-yl-3-propan-2-ylundeca-5,7-dienenitrile

C28H40F2N2 — CID 130243083

IUPAC(5E,7Z)-8-[(Z)-1,2-difluoroethenyl]-2-(2,4-dimethylpenta-1,4-dien-3-ylidene)-11-piperidin-1-yl-3-propan-2-ylundeca-5,7-dienenitrile
SMILESC=C(C)C(C(=C)C)=C(C#N)C(C/C=C/C=C(CCCN1CCCCC1)\C(F)=C\F)C(C)C
InChIInChI=1S/C28H40F2N2/c1-21(2)25(26(20-31)28(22(3)4)23(5)6)15-9-8-13-24(27(30)19-29)14-12-18-32-16-10-7-11-17-32/h8-9,13,19,21,25H,3,5,7,10-12,14-18H2,1-2,4,6H3/b9-8+,24-13-,27-19-
InChIKeyLWVWPEVOGVSYKE-LHDMEZBXSA-N
MW442.64 g/mol
LogP8.15
Rot. Bonds12

About (5E,7Z)-8-[(Z)-1,2-difluoroethenyl]-2-(2,4-dimethylpenta-1,4-dien-3-ylidene)-11-piperidin-1-yl-3-propan-2-ylundeca-5,7-dienenitrile

(5E,7Z)-8-[(Z)-1,2-difluoroethenyl]-2-(2,4-dimethylpenta-1,4-dien-3-ylidene)-11-piperidin-1-yl-3-propan-2-ylundeca-5,7-dienenitrile (PubChem CID 130243083) has the molecular formula C28H40F2N2 and a molecular weight of 442.64 g/mol. Its IUPAC name is (5E,7Z)-8-[(Z)-1,2-difluoroethenyl]-2-(2,4-dimethylpenta-1,4-dien-3-ylidene)-11-piperidin-1-yl-3-propan-2-ylundeca-5,7-dienenitrile.

Molecular Properties

Compound Name(5E,7Z)-8-[(Z)-1,2-difluoroethenyl]-2-(2,4-dimethylpenta-1,4-dien-3-ylidene)-11-piperidin-1-yl-3-propan-2-ylundeca-5,7-dienenitrile
PubChem CID130243083
Molecular FormulaC28H40F2N2
Molecular Weight442.64 g/mol
Exact Mass442.32
IUPAC Name(5E,7Z)-8-[(Z)-1,2-difluoroethenyl]-2-(2,4-dimethylpenta-1,4-dien-3-ylidene)-11-piperidin-1-yl-3-propan-2-ylundeca-5,7-dienenitrile
SMILESC=C(C)C(C(=C)C)=C(C#N)C(C/C=C/C=C(CCCN1CCCCC1)\C(F)=C\F)C(C)C
InChIInChI=1S/C28H40F2N2/c1-21(2)25(26(20-31)28(22(3)4)23(5)6)15-9-8-13-24(27(30)19-29)14-12-18-32-16-10-7-11-17-32/h8-9,13,19,21,25H,3,5,7,10-12,14-18H2,1-2,4,6H3/b9-8+,24-13-,27-19-
InChIKeyLWVWPEVOGVSYKE-LHDMEZBXSA-N
XLogP8.15
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E,7Z)-8-[(Z)-1,2-difluoroethenyl]-2-(2,4-dimethylpenta-1,4-dien-3-ylidene)-11-piperidin-1-yl-3-propan-2-ylundeca-5,7-dienenitrile?
The IUPAC name of (5E,7Z)-8-[(Z)-1,2-difluoroethenyl]-2-(2,4-dimethylpenta-1,4-dien-3-ylidene)-11-piperidin-1-yl-3-propan-2-ylundeca-5,7-dienenitrile (CID 130243083) is (5E,7Z)-8-[(Z)-1,2-difluoroethenyl]-2-(2,4-dimethylpenta-1,4-dien-3-ylidene)-11-piperidin-1-yl-3-propan-2-ylundeca-5,7-dienenitrile.
What is the SMILES notation for (5E,7Z)-8-[(Z)-1,2-difluoroethenyl]-2-(2,4-dimethylpenta-1,4-dien-3-ylidene)-11-piperidin-1-yl-3-propan-2-ylundeca-5,7-dienenitrile?
The canonical SMILES for (5E,7Z)-8-[(Z)-1,2-difluoroethenyl]-2-(2,4-dimethylpenta-1,4-dien-3-ylidene)-11-piperidin-1-yl-3-propan-2-ylundeca-5,7-dienenitrile is C=C(C)C(C(=C)C)=C(C#N)C(C/C=C/C=C(CCCN1CCCCC1)\C(F)=C\F)C(C)C.
What is the InChIKey of (5E,7Z)-8-[(Z)-1,2-difluoroethenyl]-2-(2,4-dimethylpenta-1,4-dien-3-ylidene)-11-piperidin-1-yl-3-propan-2-ylundeca-5,7-dienenitrile?
The InChIKey is LWVWPEVOGVSYKE-LHDMEZBXSA-N. The full InChI is InChI=1S/C28H40F2N2/c1-21(2)25(26(20-31)28(22(3)4)23(5)6)15-9-8-13-24(27(30)19-29)14-12-18-32-16-10-7-11-17-32/h8-9,13,19,21,25H,3,5,7,10-12,14-18H2,1-2,4,6H3/b9-8+,24-13-,27-19-.
What are the key properties of (5E,7Z)-8-[(Z)-1,2-difluoroethenyl]-2-(2,4-dimethylpenta-1,4-dien-3-ylidene)-11-piperidin-1-yl-3-propan-2-ylundeca-5,7-dienenitrile?
(5E,7Z)-8-[(Z)-1,2-difluoroethenyl]-2-(2,4-dimethylpenta-1,4-dien-3-ylidene)-11-piperidin-1-yl-3-propan-2-ylundeca-5,7-dienenitrile has a molecular weight of 442.64 g/mol, XLogP of 8.15, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7Z)-8-[(Z)-1,2-difluoroethenyl]-2-(2,4-dimethylpenta-1,4-dien-3-ylidene)-11-piperidin-1-yl-3-propan-2-ylundeca-5,7-dienenitrile is sourced from PubChem (CID 130243083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).