(2E,4Z)-5-chloro-N-(6-chloro-3-pyridinyl)-4-fluoro-2-methylhepta-2,4,6-trienamide

C13H11Cl2FN2O — CID 89311633

IUPAC(2E,4Z)-5-chloro-N-(6-chloro-3-pyridinyl)-4-fluoro-2-methylhepta-2,4,6-trienamide
SMILESC=C/C(Cl)=C(F)\C=C(/C)C(=O)Nc1ccc(Cl)nc1
InChIInChI=1S/C13H11Cl2FN2O/c1-3-10(14)11(16)6-8(2)13(19)18-9-4-5-12(15)17-7-9/h3-7H,1H2,2H3,(H,18,19)/b8-6+,11-10-
InChIKeyFNVOATSFAQEJTR-PRNVZQMKSA-N
MW301.15 g/mol
LogP4.23
Rot. Bonds4

About (2E,4Z)-5-chloro-N-(6-chloro-3-pyridinyl)-4-fluoro-2-methylhepta-2,4,6-trienamide

(2E,4Z)-5-chloro-N-(6-chloro-3-pyridinyl)-4-fluoro-2-methylhepta-2,4,6-trienamide (PubChem CID 89311633) has the molecular formula C13H11Cl2FN2O and a molecular weight of 301.15 g/mol. Its IUPAC name is (2E,4Z)-5-chloro-N-(6-chloro-3-pyridinyl)-4-fluoro-2-methylhepta-2,4,6-trienamide.

Molecular Properties

Compound Name(2E,4Z)-5-chloro-N-(6-chloro-3-pyridinyl)-4-fluoro-2-methylhepta-2,4,6-trienamide
PubChem CID89311633
Molecular FormulaC13H11Cl2FN2O
Molecular Weight301.15 g/mol
Exact Mass300.02
IUPAC Name(2E,4Z)-5-chloro-N-(6-chloro-3-pyridinyl)-4-fluoro-2-methylhepta-2,4,6-trienamide
SMILESC=C/C(Cl)=C(F)\C=C(/C)C(=O)Nc1ccc(Cl)nc1
InChIInChI=1S/C13H11Cl2FN2O/c1-3-10(14)11(16)6-8(2)13(19)18-9-4-5-12(15)17-7-9/h3-7H,1H2,2H3,(H,18,19)/b8-6+,11-10-
InChIKeyFNVOATSFAQEJTR-PRNVZQMKSA-N
XLogP4.23
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.15
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-chloro-N-(6-chloro-3-pyridinyl)-4-fluoro-2-methylhepta-2,4,6-trienamide?
The IUPAC name of (2E,4Z)-5-chloro-N-(6-chloro-3-pyridinyl)-4-fluoro-2-methylhepta-2,4,6-trienamide (CID 89311633) is (2E,4Z)-5-chloro-N-(6-chloro-3-pyridinyl)-4-fluoro-2-methylhepta-2,4,6-trienamide.
What is the SMILES notation for (2E,4Z)-5-chloro-N-(6-chloro-3-pyridinyl)-4-fluoro-2-methylhepta-2,4,6-trienamide?
The canonical SMILES for (2E,4Z)-5-chloro-N-(6-chloro-3-pyridinyl)-4-fluoro-2-methylhepta-2,4,6-trienamide is C=C/C(Cl)=C(F)\C=C(/C)C(=O)Nc1ccc(Cl)nc1.
What is the InChIKey of (2E,4Z)-5-chloro-N-(6-chloro-3-pyridinyl)-4-fluoro-2-methylhepta-2,4,6-trienamide?
The InChIKey is FNVOATSFAQEJTR-PRNVZQMKSA-N. The full InChI is InChI=1S/C13H11Cl2FN2O/c1-3-10(14)11(16)6-8(2)13(19)18-9-4-5-12(15)17-7-9/h3-7H,1H2,2H3,(H,18,19)/b8-6+,11-10-.
What are the key properties of (2E,4Z)-5-chloro-N-(6-chloro-3-pyridinyl)-4-fluoro-2-methylhepta-2,4,6-trienamide?
(2E,4Z)-5-chloro-N-(6-chloro-3-pyridinyl)-4-fluoro-2-methylhepta-2,4,6-trienamide has a molecular weight of 301.15 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-chloro-N-(6-chloro-3-pyridinyl)-4-fluoro-2-methylhepta-2,4,6-trienamide is sourced from PubChem (CID 89311633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).