(E)-5-(2,4-difluorophenyl)-3-methylidenehept-4-en-2-one;1-[3-methyl-1-(2-methylpropyl)azetidin-3-yl]propan-2-one;(4Z)-2,7,7-trimethyl-6-methylideneocta-2,4-diene

C37H55F2NO2 — CID 166086773

IUPAC(E)-5-(2,4-difluorophenyl)-3-methylidenehept-4-en-2-one;1-[3-methyl-1-(2-methylpropyl)azetidin-3-yl]propan-2-one;(4Z)-2,7,7-trimethyl-6-methylideneocta-2,4-diene
SMILESC=C(/C=C(\CC)c1ccc(F)cc1F)C(C)=O.C=C(/C=C\C=C(C)C)C(C)(C)C.CC(=O)CC1(C)CN(CC(C)C)C1
InChIInChI=1S/C14H14F2O.C12H20.C11H21NO/c1-4-11(7-9(2)10(3)17)13-6-5-12(15)8-14(13)16;1-10(2)8-7-9-11(3)12(4,5)6;1-9(2)6-12-7-11(4,8-12)5-10(3)13/h5-8H,2,4H2,1,3H3;7-9H,3H2,1-2,4-6H3;9H,5-8H2,1-4H3/b11-7+;9-7-;
InChIKeySPQIGXWQUFDEGG-ZFPBMUTHSA-N
MW583.85 g/mol
LogP9.96
Rot. Bonds10

About (E)-5-(2,4-difluorophenyl)-3-methylidenehept-4-en-2-one;1-[3-methyl-1-(2-methylpropyl)azetidin-3-yl]propan-2-one;(4Z)-2,7,7-trimethyl-6-methylideneocta-2,4-diene

(E)-5-(2,4-difluorophenyl)-3-methylidenehept-4-en-2-one;1-[3-methyl-1-(2-methylpropyl)azetidin-3-yl]propan-2-one;(4Z)-2,7,7-trimethyl-6-methylideneocta-2,4-diene (PubChem CID 166086773) has the molecular formula C37H55F2NO2 and a molecular weight of 583.85 g/mol. Its IUPAC name is (E)-5-(2,4-difluorophenyl)-3-methylidenehept-4-en-2-one;1-[3-methyl-1-(2-methylpropyl)azetidin-3-yl]propan-2-one;(4Z)-2,7,7-trimethyl-6-methylideneocta-2,4-diene.

Molecular Properties

Compound Name(E)-5-(2,4-difluorophenyl)-3-methylidenehept-4-en-2-one;1-[3-methyl-1-(2-methylpropyl)azetidin-3-yl]propan-2-one;(4Z)-2,7,7-trimethyl-6-methylideneocta-2,4-diene
PubChem CID166086773
Molecular FormulaC37H55F2NO2
Molecular Weight583.85 g/mol
Exact Mass583.42
IUPAC Name(E)-5-(2,4-difluorophenyl)-3-methylidenehept-4-en-2-one;1-[3-methyl-1-(2-methylpropyl)azetidin-3-yl]propan-2-one;(4Z)-2,7,7-trimethyl-6-methylideneocta-2,4-diene
SMILESC=C(/C=C(\CC)c1ccc(F)cc1F)C(C)=O.C=C(/C=C\C=C(C)C)C(C)(C)C.CC(=O)CC1(C)CN(CC(C)C)C1
InChIInChI=1S/C14H14F2O.C12H20.C11H21NO/c1-4-11(7-9(2)10(3)17)13-6-5-12(15)8-14(13)16;1-10(2)8-7-9-11(3)12(4,5)6;1-9(2)6-12-7-11(4,8-12)5-10(3)13/h5-8H,2,4H2,1,3H3;7-9H,3H2,1-2,4-6H3;9H,5-8H2,1-4H3/b11-7+;9-7-;
InChIKeySPQIGXWQUFDEGG-ZFPBMUTHSA-N
XLogP9.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.85
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-5-(2,4-difluorophenyl)-3-methylidenehept-4-en-2-one;1-[3-methyl-1-(2-methylpropyl)azetidin-3-yl]propan-2-one;(4Z)-2,7,7-trimethyl-6-methylideneocta-2,4-diene with MolForge

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Related Compounds

(E)-5-(2,4-difluorophenyl)-3-methylidenehex-4-en-2-one
CID 166086953
2-amino-1-(2,4-difluorophenyl)-2-methylbutan-1-one
CID 116590314
2,4-difluoro-1-[(4E,6Z)-nona-4,6,8-trien-4-yl]benzene
CID 143767770
1-but-1-en-2-yl-2,4-difluorobenzene
CID 57095622
1-(2,4-difluorophenyl)-2-methylbutan-1-one
CID 43160006
(E)-4-(2,4-difluorophenyl)-N-[1-(4-methylcyclohexyl)-3-[2-[2-(3-methylphenyl)propan-2-ylamino]prop-2-enyl]azetidin-3-yl]-2-methylidenepent-3-enamide
CID 166086715
3-(2,4-difluorophenyl)but-3-en-2-ol
CID 23289047
1-[2-(2,4-difluorophenyl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione
CID 62017862
1-(2,4-difluorophenyl)-3,4,4-trimethylpentan-1-one
CID 55262244
2,4-difluoro-N-(2-methylprop-2-enyl)benzamide
CID 114618824
3-(2,4-difluorophenyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbut-2-enamide
CID 111976989
(5-fluoro-2-hydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 79882938

Frequently Asked Questions

What is the IUPAC name of (E)-5-(2,4-difluorophenyl)-3-methylidenehept-4-en-2-one;1-[3-methyl-1-(2-methylpropyl)azetidin-3-yl]propan-2-one;(4Z)-2,7,7-trimethyl-6-methylideneocta-2,4-diene?
The IUPAC name of (E)-5-(2,4-difluorophenyl)-3-methylidenehept-4-en-2-one;1-[3-methyl-1-(2-methylpropyl)azetidin-3-yl]propan-2-one;(4Z)-2,7,7-trimethyl-6-methylideneocta-2,4-diene (CID 166086773) is (E)-5-(2,4-difluorophenyl)-3-methylidenehept-4-en-2-one;1-[3-methyl-1-(2-methylpropyl)azetidin-3-yl]propan-2-one;(4Z)-2,7,7-trimethyl-6-methylideneocta-2,4-diene.
What is the SMILES notation for (E)-5-(2,4-difluorophenyl)-3-methylidenehept-4-en-2-one;1-[3-methyl-1-(2-methylpropyl)azetidin-3-yl]propan-2-one;(4Z)-2,7,7-trimethyl-6-methylideneocta-2,4-diene?
The canonical SMILES for (E)-5-(2,4-difluorophenyl)-3-methylidenehept-4-en-2-one;1-[3-methyl-1-(2-methylpropyl)azetidin-3-yl]propan-2-one;(4Z)-2,7,7-trimethyl-6-methylideneocta-2,4-diene is C=C(/C=C(\CC)c1ccc(F)cc1F)C(C)=O.C=C(/C=C\C=C(C)C)C(C)(C)C.CC(=O)CC1(C)CN(CC(C)C)C1.
What is the InChIKey of (E)-5-(2,4-difluorophenyl)-3-methylidenehept-4-en-2-one;1-[3-methyl-1-(2-methylpropyl)azetidin-3-yl]propan-2-one;(4Z)-2,7,7-trimethyl-6-methylideneocta-2,4-diene?
The InChIKey is SPQIGXWQUFDEGG-ZFPBMUTHSA-N. The full InChI is InChI=1S/C14H14F2O.C12H20.C11H21NO/c1-4-11(7-9(2)10(3)17)13-6-5-12(15)8-14(13)16;1-10(2)8-7-9-11(3)12(4,5)6;1-9(2)6-12-7-11(4,8-12)5-10(3)13/h5-8H,2,4H2,1,3H3;7-9H,3H2,1-2,4-6H3;9H,5-8H2,1-4H3/b11-7+;9-7-;.
What are the key properties of (E)-5-(2,4-difluorophenyl)-3-methylidenehept-4-en-2-one;1-[3-methyl-1-(2-methylpropyl)azetidin-3-yl]propan-2-one;(4Z)-2,7,7-trimethyl-6-methylideneocta-2,4-diene?
(E)-5-(2,4-difluorophenyl)-3-methylidenehept-4-en-2-one;1-[3-methyl-1-(2-methylpropyl)azetidin-3-yl]propan-2-one;(4Z)-2,7,7-trimethyl-6-methylideneocta-2,4-diene has a molecular weight of 583.85 g/mol, XLogP of 9.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(2,4-difluorophenyl)-3-methylidenehept-4-en-2-one;1-[3-methyl-1-(2-methylpropyl)azetidin-3-yl]propan-2-one;(4Z)-2,7,7-trimethyl-6-methylideneocta-2,4-diene is sourced from PubChem (CID 166086773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).