1-fluoro-2-[(3E,5Z)-octa-3,5-dien-3-yl]benzene;(Z)-4-(3-methyldibenzofuran-4-yl)but-2-en-1-imine

C31H32FNO — CID 144857274

IUPAC1-fluoro-2-[(3E,5Z)-octa-3,5-dien-3-yl]benzene;(Z)-4-(3-methyldibenzofuran-4-yl)but-2-en-1-imine
SMILESCC/C=C\C=C(/CC)c1ccccc1F.[H]/N=C/C=C\Cc1c(C)ccc2c1oc1ccccc12
InChIInChI=1S/C17H15NO.C14H17F/c1-12-9-10-15-14-7-2-3-8-16(14)19-17(15)13(12)6-4-5-11-18;1-3-5-6-9-12(4-2)13-10-7-8-11-14(13)15/h2-5,7-11,18H,6H2,1H3;5-11H,3-4H2,1-2H3/b5-4-,18-11+;6-5-,12-9+
InChIKeyXTAAVZZQIBENOV-XOLJBPLLSA-N
MW453.60 g/mol
LogP9.23
Rot. Bonds7

About 1-fluoro-2-[(3E,5Z)-octa-3,5-dien-3-yl]benzene;(Z)-4-(3-methyldibenzofuran-4-yl)but-2-en-1-imine

1-fluoro-2-[(3E,5Z)-octa-3,5-dien-3-yl]benzene;(Z)-4-(3-methyldibenzofuran-4-yl)but-2-en-1-imine (PubChem CID 144857274) has the molecular formula C31H32FNO and a molecular weight of 453.60 g/mol. Its IUPAC name is 1-fluoro-2-[(3E,5Z)-octa-3,5-dien-3-yl]benzene;(Z)-4-(3-methyldibenzofuran-4-yl)but-2-en-1-imine.

Molecular Properties

Compound Name1-fluoro-2-[(3E,5Z)-octa-3,5-dien-3-yl]benzene;(Z)-4-(3-methyldibenzofuran-4-yl)but-2-en-1-imine
PubChem CID144857274
Molecular FormulaC31H32FNO
Molecular Weight453.60 g/mol
Exact Mass453.25
IUPAC Name1-fluoro-2-[(3E,5Z)-octa-3,5-dien-3-yl]benzene;(Z)-4-(3-methyldibenzofuran-4-yl)but-2-en-1-imine
SMILESCC/C=C\C=C(/CC)c1ccccc1F.[H]/N=C/C=C\Cc1c(C)ccc2c1oc1ccccc12
InChIInChI=1S/C17H15NO.C14H17F/c1-12-9-10-15-14-7-2-3-8-16(14)19-17(15)13(12)6-4-5-11-18;1-3-5-6-9-12(4-2)13-10-7-8-11-14(13)15/h2-5,7-11,18H,6H2,1H3;5-11H,3-4H2,1-2H3/b5-4-,18-11+;6-5-,12-9+
InChIKeyXTAAVZZQIBENOV-XOLJBPLLSA-N
XLogP9.23
TPSA36.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.60
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-fluoro-2-[(3E,5Z)-octa-3,5-dien-3-yl]benzene;(Z)-4-(3-methyldibenzofuran-4-yl)but-2-en-1-imine with MolForge

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Related Compounds

(1Z,3Z)-N-methyl-5-(3-methyldibenzofuran-4-yl)penta-1,3-dien-1-amine
CID 145014028
(Z)-4-(3-methyl-6-propan-2-yldibenzofuran-4-yl)but-2-en-1-imine
CID 145067901
ethane;(5Z)-N-[[4-[(Z)-4-iminobut-2-enyl]dibenzofuran-3-yl]methyl]-3-methylhepta-1,5-dien-2-amine;pent-1-ene
CID 145094319
(Z)-4-dibenzofuran-4-ylbut-2-en-1-imine;1-methyl-2-(2-methylphenyl)pyrrole;propane
CID 145258762
ethane;(2Z)-2-[2-(3-fluorodibenzofuran-4-yl)ethylidene]pent-4-en-1-imine
CID 145272727
(1Z,3Z)-5-(3,7-dimethyldibenzofuran-4-yl)penta-1,3-dien-1-amine
CID 144815714
2-[(Z)-4-iminobut-2-enyl]-3-methyl-6-phenylphenol
CID 145381190
4-pent-2-en-2-yldibenzofuran
CID 123566469
4-but-1-enyldibenzofuran
CID 154131929
dibenzofuran-4-carboximidamide
CID 142482098
2-[(1Z,3Z)-1-aminopenta-1,3-dienyl]aniline;ethane;3-fluoro-4-methyldibenzofuran;(3Z)-penta-1,3-diene
CID 145186840
(Z)-3-(2-fluorophenyl)pent-2-enenitrile
CID 112679693

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[(3E,5Z)-octa-3,5-dien-3-yl]benzene;(Z)-4-(3-methyldibenzofuran-4-yl)but-2-en-1-imine?
The IUPAC name of 1-fluoro-2-[(3E,5Z)-octa-3,5-dien-3-yl]benzene;(Z)-4-(3-methyldibenzofuran-4-yl)but-2-en-1-imine (CID 144857274) is 1-fluoro-2-[(3E,5Z)-octa-3,5-dien-3-yl]benzene;(Z)-4-(3-methyldibenzofuran-4-yl)but-2-en-1-imine.
What is the SMILES notation for 1-fluoro-2-[(3E,5Z)-octa-3,5-dien-3-yl]benzene;(Z)-4-(3-methyldibenzofuran-4-yl)but-2-en-1-imine?
The canonical SMILES for 1-fluoro-2-[(3E,5Z)-octa-3,5-dien-3-yl]benzene;(Z)-4-(3-methyldibenzofuran-4-yl)but-2-en-1-imine is CC/C=C\C=C(/CC)c1ccccc1F.[H]/N=C/C=C\Cc1c(C)ccc2c1oc1ccccc12.
What is the InChIKey of 1-fluoro-2-[(3E,5Z)-octa-3,5-dien-3-yl]benzene;(Z)-4-(3-methyldibenzofuran-4-yl)but-2-en-1-imine?
The InChIKey is XTAAVZZQIBENOV-XOLJBPLLSA-N. The full InChI is InChI=1S/C17H15NO.C14H17F/c1-12-9-10-15-14-7-2-3-8-16(14)19-17(15)13(12)6-4-5-11-18;1-3-5-6-9-12(4-2)13-10-7-8-11-14(13)15/h2-5,7-11,18H,6H2,1H3;5-11H,3-4H2,1-2H3/b5-4-,18-11+;6-5-,12-9+.
What are the key properties of 1-fluoro-2-[(3E,5Z)-octa-3,5-dien-3-yl]benzene;(Z)-4-(3-methyldibenzofuran-4-yl)but-2-en-1-imine?
1-fluoro-2-[(3E,5Z)-octa-3,5-dien-3-yl]benzene;(Z)-4-(3-methyldibenzofuran-4-yl)but-2-en-1-imine has a molecular weight of 453.60 g/mol, XLogP of 9.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[(3E,5Z)-octa-3,5-dien-3-yl]benzene;(Z)-4-(3-methyldibenzofuran-4-yl)but-2-en-1-imine is sourced from PubChem (CID 144857274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).