ethane;(2Z)-2-[2-(3-fluorodibenzofuran-4-yl)ethylidene]pent-4-en-1-imine

C21H22FNO — CID 145272727

IUPACethane;(2Z)-2-[2-(3-fluorodibenzofuran-4-yl)ethylidene]pent-4-en-1-imine
SMILESCC.[H]/N=C/C(=C\Cc1c(F)ccc2c1oc1ccccc12)CC=C
InChIInChI=1S/C19H16FNO.C2H6/c1-2-5-13(12-21)8-9-16-17(20)11-10-15-14-6-3-4-7-18(14)22-19(15)16;1-2/h2-4,6-8,10-12,21H,1,5,9H2;1-2H3/b13-8-,21-12+;
InChIKeyZOABUJRPCZATRV-OQDPWZCASA-N
MW323.41 g/mol
LogP6.45
Rot. Bonds5

About ethane;(2Z)-2-[2-(3-fluorodibenzofuran-4-yl)ethylidene]pent-4-en-1-imine

ethane;(2Z)-2-[2-(3-fluorodibenzofuran-4-yl)ethylidene]pent-4-en-1-imine (PubChem CID 145272727) has the molecular formula C21H22FNO and a molecular weight of 323.41 g/mol. Its IUPAC name is ethane;(2Z)-2-[2-(3-fluorodibenzofuran-4-yl)ethylidene]pent-4-en-1-imine.

Molecular Properties

Compound Nameethane;(2Z)-2-[2-(3-fluorodibenzofuran-4-yl)ethylidene]pent-4-en-1-imine
PubChem CID145272727
Molecular FormulaC21H22FNO
Molecular Weight323.41 g/mol
Exact Mass323.17
IUPAC Nameethane;(2Z)-2-[2-(3-fluorodibenzofuran-4-yl)ethylidene]pent-4-en-1-imine
SMILESCC.[H]/N=C/C(=C\Cc1c(F)ccc2c1oc1ccccc12)CC=C
InChIInChI=1S/C19H16FNO.C2H6/c1-2-5-13(12-21)8-9-16-17(20)11-10-15-14-6-3-4-7-18(14)22-19(15)16;1-2/h2-4,6-8,10-12,21H,1,5,9H2;1-2H3/b13-8-,21-12+;
InChIKeyZOABUJRPCZATRV-OQDPWZCASA-N
XLogP6.45
TPSA36.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.41
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(2Z)-2-[2-(3-fluorodibenzofuran-4-yl)ethylidene]pent-4-en-1-imine?
The IUPAC name of ethane;(2Z)-2-[2-(3-fluorodibenzofuran-4-yl)ethylidene]pent-4-en-1-imine (CID 145272727) is ethane;(2Z)-2-[2-(3-fluorodibenzofuran-4-yl)ethylidene]pent-4-en-1-imine.
What is the SMILES notation for ethane;(2Z)-2-[2-(3-fluorodibenzofuran-4-yl)ethylidene]pent-4-en-1-imine?
The canonical SMILES for ethane;(2Z)-2-[2-(3-fluorodibenzofuran-4-yl)ethylidene]pent-4-en-1-imine is CC.[H]/N=C/C(=C\Cc1c(F)ccc2c1oc1ccccc12)CC=C.
What is the InChIKey of ethane;(2Z)-2-[2-(3-fluorodibenzofuran-4-yl)ethylidene]pent-4-en-1-imine?
The InChIKey is ZOABUJRPCZATRV-OQDPWZCASA-N. The full InChI is InChI=1S/C19H16FNO.C2H6/c1-2-5-13(12-21)8-9-16-17(20)11-10-15-14-6-3-4-7-18(14)22-19(15)16;1-2/h2-4,6-8,10-12,21H,1,5,9H2;1-2H3/b13-8-,21-12+;.
What are the key properties of ethane;(2Z)-2-[2-(3-fluorodibenzofuran-4-yl)ethylidene]pent-4-en-1-imine?
ethane;(2Z)-2-[2-(3-fluorodibenzofuran-4-yl)ethylidene]pent-4-en-1-imine has a molecular weight of 323.41 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2Z)-2-[2-(3-fluorodibenzofuran-4-yl)ethylidene]pent-4-en-1-imine is sourced from PubChem (CID 145272727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).