(3E,6Z)-3-(4-fluorophenyl)-5-[(E)-hex-2-en-2-yl]imino-4-methylocta-3,6-dien-2-one

C21H26FNO — CID 142809928

IUPAC(3E,6Z)-3-(4-fluorophenyl)-5-[(E)-hex-2-en-2-yl]imino-4-methylocta-3,6-dien-2-one
SMILESC/C=C\C(=N/C(C)=C/CCC)\C(C)=C(\C(C)=O)c1ccc(F)cc1
InChIInChI=1S/C21H26FNO/c1-6-8-10-15(3)23-20(9-7-2)16(4)21(17(5)24)18-11-13-19(22)14-12-18/h7,9-14H,6,8H2,1-5H3/b9-7-,15-10+,21-16-,23-20+
InChIKeyAVDSHPRBJLXGGD-SIKCSTTQSA-N
MW327.44 g/mol
LogP5.91
Rot. Bonds7

About (3E,6Z)-3-(4-fluorophenyl)-5-[(E)-hex-2-en-2-yl]imino-4-methylocta-3,6-dien-2-one

(3E,6Z)-3-(4-fluorophenyl)-5-[(E)-hex-2-en-2-yl]imino-4-methylocta-3,6-dien-2-one (PubChem CID 142809928) has the molecular formula C21H26FNO and a molecular weight of 327.44 g/mol. Its IUPAC name is (3E,6Z)-3-(4-fluorophenyl)-5-[(E)-hex-2-en-2-yl]imino-4-methylocta-3,6-dien-2-one.

Molecular Properties

Compound Name(3E,6Z)-3-(4-fluorophenyl)-5-[(E)-hex-2-en-2-yl]imino-4-methylocta-3,6-dien-2-one
PubChem CID142809928
Molecular FormulaC21H26FNO
Molecular Weight327.44 g/mol
Exact Mass327.20
IUPAC Name(3E,6Z)-3-(4-fluorophenyl)-5-[(E)-hex-2-en-2-yl]imino-4-methylocta-3,6-dien-2-one
SMILESC/C=C\C(=N/C(C)=C/CCC)\C(C)=C(\C(C)=O)c1ccc(F)cc1
InChIInChI=1S/C21H26FNO/c1-6-8-10-15(3)23-20(9-7-2)16(4)21(17(5)24)18-11-13-19(22)14-12-18/h7,9-14H,6,8H2,1-5H3/b9-7-,15-10+,21-16-,23-20+
InChIKeyAVDSHPRBJLXGGD-SIKCSTTQSA-N
XLogP5.91
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.44
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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,6Z)-3-(4-fluorophenyl)-5-[(E)-hex-2-en-2-yl]imino-4-methylocta-3,6-dien-2-one?
The IUPAC name of (3E,6Z)-3-(4-fluorophenyl)-5-[(E)-hex-2-en-2-yl]imino-4-methylocta-3,6-dien-2-one (CID 142809928) is (3E,6Z)-3-(4-fluorophenyl)-5-[(E)-hex-2-en-2-yl]imino-4-methylocta-3,6-dien-2-one.
What is the SMILES notation for (3E,6Z)-3-(4-fluorophenyl)-5-[(E)-hex-2-en-2-yl]imino-4-methylocta-3,6-dien-2-one?
The canonical SMILES for (3E,6Z)-3-(4-fluorophenyl)-5-[(E)-hex-2-en-2-yl]imino-4-methylocta-3,6-dien-2-one is C/C=C\C(=N/C(C)=C/CCC)\C(C)=C(\C(C)=O)c1ccc(F)cc1.
What is the InChIKey of (3E,6Z)-3-(4-fluorophenyl)-5-[(E)-hex-2-en-2-yl]imino-4-methylocta-3,6-dien-2-one?
The InChIKey is AVDSHPRBJLXGGD-SIKCSTTQSA-N. The full InChI is InChI=1S/C21H26FNO/c1-6-8-10-15(3)23-20(9-7-2)16(4)21(17(5)24)18-11-13-19(22)14-12-18/h7,9-14H,6,8H2,1-5H3/b9-7-,15-10+,21-16-,23-20+.
What are the key properties of (3E,6Z)-3-(4-fluorophenyl)-5-[(E)-hex-2-en-2-yl]imino-4-methylocta-3,6-dien-2-one?
(3E,6Z)-3-(4-fluorophenyl)-5-[(E)-hex-2-en-2-yl]imino-4-methylocta-3,6-dien-2-one has a molecular weight of 327.44 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6Z)-3-(4-fluorophenyl)-5-[(E)-hex-2-en-2-yl]imino-4-methylocta-3,6-dien-2-one is sourced from PubChem (CID 142809928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).