(3E)-3-chloro-5-hydroxy-4-methyl-6-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]methyl]hepta-3,6-dien-2-one

C16H17ClF3NO2 — CID 163806676

IUPAC(3E)-3-chloro-5-hydroxy-4-methyl-6-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]methyl]hepta-3,6-dien-2-one
SMILESC=C(Cc1cc(C(F)(F)F)c(C)cn1)C(O)/C(C)=C(/Cl)C(C)=O
InChIInChI=1S/C16H17ClF3NO2/c1-8(15(23)10(3)14(17)11(4)22)5-12-6-13(16(18,19)20)9(2)7-21-12/h6-7,15,23H,1,5H2,2-4H3/b14-10+
InChIKeyNJPRVISOKQYERH-GXDHUFHOSA-N
MW347.76 g/mol
LogP3.97
Rot. Bonds5

About (3E)-3-chloro-5-hydroxy-4-methyl-6-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]methyl]hepta-3,6-dien-2-one

(3E)-3-chloro-5-hydroxy-4-methyl-6-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]methyl]hepta-3,6-dien-2-one (PubChem CID 163806676) has the molecular formula C16H17ClF3NO2 and a molecular weight of 347.76 g/mol. Its IUPAC name is (3E)-3-chloro-5-hydroxy-4-methyl-6-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]methyl]hepta-3,6-dien-2-one.

Molecular Properties

Compound Name(3E)-3-chloro-5-hydroxy-4-methyl-6-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]methyl]hepta-3,6-dien-2-one
PubChem CID163806676
Molecular FormulaC16H17ClF3NO2
Molecular Weight347.76 g/mol
Exact Mass347.09
IUPAC Name(3E)-3-chloro-5-hydroxy-4-methyl-6-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]methyl]hepta-3,6-dien-2-one
SMILESC=C(Cc1cc(C(F)(F)F)c(C)cn1)C(O)/C(C)=C(/Cl)C(C)=O
InChIInChI=1S/C16H17ClF3NO2/c1-8(15(23)10(3)14(17)11(4)22)5-12-6-13(16(18,19)20)9(2)7-21-12/h6-7,15,23H,1,5H2,2-4H3/b14-10+
InChIKeyNJPRVISOKQYERH-GXDHUFHOSA-N
XLogP3.97
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-chloro-5-hydroxy-4-methyl-6-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]methyl]hepta-3,6-dien-2-one?
The IUPAC name of (3E)-3-chloro-5-hydroxy-4-methyl-6-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]methyl]hepta-3,6-dien-2-one (CID 163806676) is (3E)-3-chloro-5-hydroxy-4-methyl-6-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]methyl]hepta-3,6-dien-2-one.
What is the SMILES notation for (3E)-3-chloro-5-hydroxy-4-methyl-6-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]methyl]hepta-3,6-dien-2-one?
The canonical SMILES for (3E)-3-chloro-5-hydroxy-4-methyl-6-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]methyl]hepta-3,6-dien-2-one is C=C(Cc1cc(C(F)(F)F)c(C)cn1)C(O)/C(C)=C(/Cl)C(C)=O.
What is the InChIKey of (3E)-3-chloro-5-hydroxy-4-methyl-6-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]methyl]hepta-3,6-dien-2-one?
The InChIKey is NJPRVISOKQYERH-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H17ClF3NO2/c1-8(15(23)10(3)14(17)11(4)22)5-12-6-13(16(18,19)20)9(2)7-21-12/h6-7,15,23H,1,5H2,2-4H3/b14-10+.
What are the key properties of (3E)-3-chloro-5-hydroxy-4-methyl-6-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]methyl]hepta-3,6-dien-2-one?
(3E)-3-chloro-5-hydroxy-4-methyl-6-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]methyl]hepta-3,6-dien-2-one has a molecular weight of 347.76 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-chloro-5-hydroxy-4-methyl-6-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]methyl]hepta-3,6-dien-2-one is sourced from PubChem (CID 163806676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).