(2S,4Z,6Z)-6,7-difluoro-2-[[(E)-oct-2-enyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide

C18H28F2N2O — CID 142221363

IUPAC(2S,4Z,6Z)-6,7-difluoro-2-[[(E)-oct-2-enyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide
SMILESC/C=C\C(=C/C(F)=C/F)C[C@H](NC/C=C/CCCCC)C(N)=O
InChIInChI=1S/C18H28F2N2O/c1-3-5-6-7-8-9-11-22-17(18(21)23)13-15(10-4-2)12-16(20)14-19/h4,8-10,12,14,17,22H,3,5-7,11,13H2,1-2H3,(H2,21,23)/b9-8+,10-4-,15-12+,16-14-/t17-/m0/s1
InChIKeyVGQSCLNEOOHIRU-HYWSGVPKSA-N
MW326.43 g/mol
LogP4.24
Rot. Bonds12

About (2S,4Z,6Z)-6,7-difluoro-2-[[(E)-oct-2-enyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide

(2S,4Z,6Z)-6,7-difluoro-2-[[(E)-oct-2-enyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide (PubChem CID 142221363) has the molecular formula C18H28F2N2O and a molecular weight of 326.43 g/mol. Its IUPAC name is (2S,4Z,6Z)-6,7-difluoro-2-[[(E)-oct-2-enyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide.

Molecular Properties

Compound Name(2S,4Z,6Z)-6,7-difluoro-2-[[(E)-oct-2-enyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide
PubChem CID142221363
Molecular FormulaC18H28F2N2O
Molecular Weight326.43 g/mol
Exact Mass326.22
IUPAC Name(2S,4Z,6Z)-6,7-difluoro-2-[[(E)-oct-2-enyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide
SMILESC/C=C\C(=C/C(F)=C/F)C[C@H](NC/C=C/CCCCC)C(N)=O
InChIInChI=1S/C18H28F2N2O/c1-3-5-6-7-8-9-11-22-17(18(21)23)13-15(10-4-2)12-16(20)14-19/h4,8-10,12,14,17,22H,3,5-7,11,13H2,1-2H3,(H2,21,23)/b9-8+,10-4-,15-12+,16-14-/t17-/m0/s1
InChIKeyVGQSCLNEOOHIRU-HYWSGVPKSA-N
XLogP4.24
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4Z,6Z)-6,7-difluoro-2-[[(E)-oct-2-enyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide?
The IUPAC name of (2S,4Z,6Z)-6,7-difluoro-2-[[(E)-oct-2-enyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide (CID 142221363) is (2S,4Z,6Z)-6,7-difluoro-2-[[(E)-oct-2-enyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide.
What is the SMILES notation for (2S,4Z,6Z)-6,7-difluoro-2-[[(E)-oct-2-enyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide?
The canonical SMILES for (2S,4Z,6Z)-6,7-difluoro-2-[[(E)-oct-2-enyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide is C/C=C\C(=C/C(F)=C/F)C[C@H](NC/C=C/CCCCC)C(N)=O.
What is the InChIKey of (2S,4Z,6Z)-6,7-difluoro-2-[[(E)-oct-2-enyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide?
The InChIKey is VGQSCLNEOOHIRU-HYWSGVPKSA-N. The full InChI is InChI=1S/C18H28F2N2O/c1-3-5-6-7-8-9-11-22-17(18(21)23)13-15(10-4-2)12-16(20)14-19/h4,8-10,12,14,17,22H,3,5-7,11,13H2,1-2H3,(H2,21,23)/b9-8+,10-4-,15-12+,16-14-/t17-/m0/s1.
What are the key properties of (2S,4Z,6Z)-6,7-difluoro-2-[[(E)-oct-2-enyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide?
(2S,4Z,6Z)-6,7-difluoro-2-[[(E)-oct-2-enyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide has a molecular weight of 326.43 g/mol, XLogP of 4.24, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4Z,6Z)-6,7-difluoro-2-[[(E)-oct-2-enyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide is sourced from PubChem (CID 142221363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).