N-[(4-ethoxy-2,3-difluorophenyl)methylideneamino]-1-[4-[(E)-pent-3-enyl]phenyl]methanimine

C21H22F2N2O — CID 70289635

IUPACN-[(4-ethoxy-2,3-difluorophenyl)methylideneamino]-1-[4-[(E)-pent-3-enyl]phenyl]methanimine
SMILESC/C=C/CCc1ccc(C=NN=Cc2ccc(OCC)c(F)c2F)cc1
InChIInChI=1S/C21H22F2N2O/c1-3-5-6-7-16-8-10-17(11-9-16)14-24-25-15-18-12-13-19(26-4-2)21(23)20(18)22/h3,5,8-15H,4,6-7H2,1-2H3/b5-3+,24-14?,25-15?
InChIKeyFCODMUSWJIWXFC-MFOXONGHSA-N
MW356.42 g/mol
LogP5.33
Rot. Bonds8

About N-[(4-ethoxy-2,3-difluorophenyl)methylideneamino]-1-[4-[(E)-pent-3-enyl]phenyl]methanimine

N-[(4-ethoxy-2,3-difluorophenyl)methylideneamino]-1-[4-[(E)-pent-3-enyl]phenyl]methanimine (PubChem CID 70289635) has the molecular formula C21H22F2N2O and a molecular weight of 356.42 g/mol. Its IUPAC name is N-[(4-ethoxy-2,3-difluorophenyl)methylideneamino]-1-[4-[(E)-pent-3-enyl]phenyl]methanimine.

Molecular Properties

Compound NameN-[(4-ethoxy-2,3-difluorophenyl)methylideneamino]-1-[4-[(E)-pent-3-enyl]phenyl]methanimine
PubChem CID70289635
Molecular FormulaC21H22F2N2O
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC NameN-[(4-ethoxy-2,3-difluorophenyl)methylideneamino]-1-[4-[(E)-pent-3-enyl]phenyl]methanimine
SMILESC/C=C/CCc1ccc(C=NN=Cc2ccc(OCC)c(F)c2F)cc1
InChIInChI=1S/C21H22F2N2O/c1-3-5-6-7-16-8-10-17(11-9-16)14-24-25-15-18-12-13-19(26-4-2)21(23)20(18)22/h3,5,8-15H,4,6-7H2,1-2H3/b5-3+,24-14?,25-15?
InChIKeyFCODMUSWJIWXFC-MFOXONGHSA-N
XLogP5.33
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.42
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-pent-3-enylphenyl)methylideneamino]-1-(4-propylphenyl)methanimine
CID 54210930
1-(4-methylphenyl)-N-[[4-[(E)-pent-3-enyl]phenyl]methylideneamino]methanimine
CID 70190165
(E)-1-(4-heptylphenyl)-N-[(E)-[4-[(E)-pent-3-enyl]phenyl]methylideneamino]methanimine
CID 19368303
1-ethoxy-4-[(E)-pent-3-enyl]benzene
CID 22095339
1-ethoxy-2,3-difluoro-4-[2-[4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]cyclohexyl]ethyl]benzene
CID 154607414
4-ethoxy-2,3-difluorobenzaldehyde
CID 14495625
1-ethoxy-2,3-difluoro-4-[4-[4-(4-pent-3-enylcyclohex-3-en-1-yl)but-3-enyl]phenyl]benzene
CID 77417259
N-[(4-chlorophenyl)methylideneamino]-1-(4-hex-3-enylphenyl)methanimine
CID 54560984
(4-ethoxy-2,3-difluorophenyl) 4-(5-fluoropent-3-enyl)benzoate
CID 118320400
1-pent-3-enyl-4-propylbenzene
CID 72599491
N-[[4-[(E)-hex-3-enyl]phenyl]methylideneamino]-1-(4-pentylphenyl)methanimine
CID 70190206
N-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(E)-pent-3-enyl]phenyl]methanimine
CID 139780598

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxy-2,3-difluorophenyl)methylideneamino]-1-[4-[(E)-pent-3-enyl]phenyl]methanimine?
The IUPAC name of N-[(4-ethoxy-2,3-difluorophenyl)methylideneamino]-1-[4-[(E)-pent-3-enyl]phenyl]methanimine (CID 70289635) is N-[(4-ethoxy-2,3-difluorophenyl)methylideneamino]-1-[4-[(E)-pent-3-enyl]phenyl]methanimine.
What is the SMILES notation for N-[(4-ethoxy-2,3-difluorophenyl)methylideneamino]-1-[4-[(E)-pent-3-enyl]phenyl]methanimine?
The canonical SMILES for N-[(4-ethoxy-2,3-difluorophenyl)methylideneamino]-1-[4-[(E)-pent-3-enyl]phenyl]methanimine is C/C=C/CCc1ccc(C=NN=Cc2ccc(OCC)c(F)c2F)cc1.
What is the InChIKey of N-[(4-ethoxy-2,3-difluorophenyl)methylideneamino]-1-[4-[(E)-pent-3-enyl]phenyl]methanimine?
The InChIKey is FCODMUSWJIWXFC-MFOXONGHSA-N. The full InChI is InChI=1S/C21H22F2N2O/c1-3-5-6-7-16-8-10-17(11-9-16)14-24-25-15-18-12-13-19(26-4-2)21(23)20(18)22/h3,5,8-15H,4,6-7H2,1-2H3/b5-3+,24-14?,25-15?.
What are the key properties of N-[(4-ethoxy-2,3-difluorophenyl)methylideneamino]-1-[4-[(E)-pent-3-enyl]phenyl]methanimine?
N-[(4-ethoxy-2,3-difluorophenyl)methylideneamino]-1-[4-[(E)-pent-3-enyl]phenyl]methanimine has a molecular weight of 356.42 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxy-2,3-difluorophenyl)methylideneamino]-1-[4-[(E)-pent-3-enyl]phenyl]methanimine is sourced from PubChem (CID 70289635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).