(Z,5Z)-5-[1-[(3-fluoro-5-methylcyclohepta-2,4,6-trien-1-yl)amino]ethylidene]-3-methyloct-3-ene-2,6-dione

C19H24FNO2 — CID 156797952

IUPAC(Z,5Z)-5-[1-[(3-fluoro-5-methylcyclohepta-2,4,6-trien-1-yl)amino]ethylidene]-3-methyloct-3-ene-2,6-dione
SMILESCCC(=O)C(/C=C(/C)C(C)=O)=C(/C)NC1C=CC(C)=CC(F)=C1
InChIInChI=1S/C19H24FNO2/c1-6-19(23)18(10-13(3)15(5)22)14(4)21-17-8-7-12(2)9-16(20)11-17/h7-11,17,21H,6H2,1-5H3/b13-10-,18-14-
InChIKeyOVEKWTVUEUONQW-MARCMYERSA-N
MW317.40 g/mol
LogP4.10
Rot. Bonds6

About (Z,5Z)-5-[1-[(3-fluoro-5-methylcyclohepta-2,4,6-trien-1-yl)amino]ethylidene]-3-methyloct-3-ene-2,6-dione

(Z,5Z)-5-[1-[(3-fluoro-5-methylcyclohepta-2,4,6-trien-1-yl)amino]ethylidene]-3-methyloct-3-ene-2,6-dione (PubChem CID 156797952) has the molecular formula C19H24FNO2 and a molecular weight of 317.40 g/mol. Its IUPAC name is (Z,5Z)-5-[1-[(3-fluoro-5-methylcyclohepta-2,4,6-trien-1-yl)amino]ethylidene]-3-methyloct-3-ene-2,6-dione.

Molecular Properties

Compound Name(Z,5Z)-5-[1-[(3-fluoro-5-methylcyclohepta-2,4,6-trien-1-yl)amino]ethylidene]-3-methyloct-3-ene-2,6-dione
PubChem CID156797952
Molecular FormulaC19H24FNO2
Molecular Weight317.40 g/mol
Exact Mass317.18
IUPAC Name(Z,5Z)-5-[1-[(3-fluoro-5-methylcyclohepta-2,4,6-trien-1-yl)amino]ethylidene]-3-methyloct-3-ene-2,6-dione
SMILESCCC(=O)C(/C=C(/C)C(C)=O)=C(/C)NC1C=CC(C)=CC(F)=C1
InChIInChI=1S/C19H24FNO2/c1-6-19(23)18(10-13(3)15(5)22)14(4)21-17-8-7-12(2)9-16(20)11-17/h7-11,17,21H,6H2,1-5H3/b13-10-,18-14-
InChIKeyOVEKWTVUEUONQW-MARCMYERSA-N
XLogP4.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (Z,5Z)-5-[1-[(3-fluoro-5-methylcyclohepta-2,4,6-trien-1-yl)amino]ethylidene]-3-methyloct-3-ene-2,6-dione?
The IUPAC name of (Z,5Z)-5-[1-[(3-fluoro-5-methylcyclohepta-2,4,6-trien-1-yl)amino]ethylidene]-3-methyloct-3-ene-2,6-dione (CID 156797952) is (Z,5Z)-5-[1-[(3-fluoro-5-methylcyclohepta-2,4,6-trien-1-yl)amino]ethylidene]-3-methyloct-3-ene-2,6-dione.
What is the SMILES notation for (Z,5Z)-5-[1-[(3-fluoro-5-methylcyclohepta-2,4,6-trien-1-yl)amino]ethylidene]-3-methyloct-3-ene-2,6-dione?
The canonical SMILES for (Z,5Z)-5-[1-[(3-fluoro-5-methylcyclohepta-2,4,6-trien-1-yl)amino]ethylidene]-3-methyloct-3-ene-2,6-dione is CCC(=O)C(/C=C(/C)C(C)=O)=C(/C)NC1C=CC(C)=CC(F)=C1.
What is the InChIKey of (Z,5Z)-5-[1-[(3-fluoro-5-methylcyclohepta-2,4,6-trien-1-yl)amino]ethylidene]-3-methyloct-3-ene-2,6-dione?
The InChIKey is OVEKWTVUEUONQW-MARCMYERSA-N. The full InChI is InChI=1S/C19H24FNO2/c1-6-19(23)18(10-13(3)15(5)22)14(4)21-17-8-7-12(2)9-16(20)11-17/h7-11,17,21H,6H2,1-5H3/b13-10-,18-14-.
What are the key properties of (Z,5Z)-5-[1-[(3-fluoro-5-methylcyclohepta-2,4,6-trien-1-yl)amino]ethylidene]-3-methyloct-3-ene-2,6-dione?
(Z,5Z)-5-[1-[(3-fluoro-5-methylcyclohepta-2,4,6-trien-1-yl)amino]ethylidene]-3-methyloct-3-ene-2,6-dione has a molecular weight of 317.40 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5Z)-5-[1-[(3-fluoro-5-methylcyclohepta-2,4,6-trien-1-yl)amino]ethylidene]-3-methyloct-3-ene-2,6-dione is sourced from PubChem (CID 156797952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).