(E)-N-[(3E,5Z)-3,7-dimethylocta-3,5,7-trien-2-yl]-3-(2-fluoro-6-methylcyclohepta-2,4,6-trien-1-yl)prop-2-enamide;N-[(Z)-2-(ethylideneamino)ethenyl]propan-2-imine

C28H38FN3O — CID 142901995

IUPAC(E)-N-[(3E,5Z)-3,7-dimethylocta-3,5,7-trien-2-yl]-3-(2-fluoro-6-methylcyclohepta-2,4,6-trien-1-yl)prop-2-enamide;N-[(Z)-2-(ethylideneamino)ethenyl]propan-2-imine
SMILESC/C=N/C=C\N=C(C)C.C=C(C)/C=C\C=C(/C)C(C)NC(=O)/C=C/C1C=C(C)C=CC=C1F
InChIInChI=1S/C21H26FNO.C7H12N2/c1-15(2)8-6-10-17(4)18(5)23-21(24)13-12-19-14-16(3)9-7-11-20(19)22;1-4-8-5-6-9-7(2)3/h6-14,18-19H,1H2,2-5H3,(H,23,24);4-6H,1-3H3/b8-6-,13-12+,17-10+;6-5-,8-4+
InChIKeyFBSZCKBOLOOZDY-DKAGRTFDSA-N
MW451.63 g/mol
LogP7.14
Rot. Bonds8

About (E)-N-[(3E,5Z)-3,7-dimethylocta-3,5,7-trien-2-yl]-3-(2-fluoro-6-methylcyclohepta-2,4,6-trien-1-yl)prop-2-enamide;N-[(Z)-2-(ethylideneamino)ethenyl]propan-2-imine

(E)-N-[(3E,5Z)-3,7-dimethylocta-3,5,7-trien-2-yl]-3-(2-fluoro-6-methylcyclohepta-2,4,6-trien-1-yl)prop-2-enamide;N-[(Z)-2-(ethylideneamino)ethenyl]propan-2-imine (PubChem CID 142901995) has the molecular formula C28H38FN3O and a molecular weight of 451.63 g/mol. Its IUPAC name is (E)-N-[(3E,5Z)-3,7-dimethylocta-3,5,7-trien-2-yl]-3-(2-fluoro-6-methylcyclohepta-2,4,6-trien-1-yl)prop-2-enamide;N-[(Z)-2-(ethylideneamino)ethenyl]propan-2-imine.

Molecular Properties

Compound Name(E)-N-[(3E,5Z)-3,7-dimethylocta-3,5,7-trien-2-yl]-3-(2-fluoro-6-methylcyclohepta-2,4,6-trien-1-yl)prop-2-enamide;N-[(Z)-2-(ethylideneamino)ethenyl]propan-2-imine
PubChem CID142901995
Molecular FormulaC28H38FN3O
Molecular Weight451.63 g/mol
Exact Mass451.30
IUPAC Name(E)-N-[(3E,5Z)-3,7-dimethylocta-3,5,7-trien-2-yl]-3-(2-fluoro-6-methylcyclohepta-2,4,6-trien-1-yl)prop-2-enamide;N-[(Z)-2-(ethylideneamino)ethenyl]propan-2-imine
SMILESC/C=N/C=C\N=C(C)C.C=C(C)/C=C\C=C(/C)C(C)NC(=O)/C=C/C1C=C(C)C=CC=C1F
InChIInChI=1S/C21H26FNO.C7H12N2/c1-15(2)8-6-10-17(4)18(5)23-21(24)13-12-19-14-16(3)9-7-11-20(19)22;1-4-8-5-6-9-7(2)3/h6-14,18-19H,1H2,2-5H3,(H,23,24);4-6H,1-3H3/b8-6-,13-12+,17-10+;6-5-,8-4+
InChIKeyFBSZCKBOLOOZDY-DKAGRTFDSA-N
XLogP7.14
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.63
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3E,5Z)-3,7-dimethylocta-3,5,7-trien-2-yl]-3-(2-fluoro-6-methylcyclohepta-2,4,6-trien-1-yl)prop-2-enamide;N-[(Z)-2-(ethylideneamino)ethenyl]propan-2-imine?
The IUPAC name of (E)-N-[(3E,5Z)-3,7-dimethylocta-3,5,7-trien-2-yl]-3-(2-fluoro-6-methylcyclohepta-2,4,6-trien-1-yl)prop-2-enamide;N-[(Z)-2-(ethylideneamino)ethenyl]propan-2-imine (CID 142901995) is (E)-N-[(3E,5Z)-3,7-dimethylocta-3,5,7-trien-2-yl]-3-(2-fluoro-6-methylcyclohepta-2,4,6-trien-1-yl)prop-2-enamide;N-[(Z)-2-(ethylideneamino)ethenyl]propan-2-imine.
What is the SMILES notation for (E)-N-[(3E,5Z)-3,7-dimethylocta-3,5,7-trien-2-yl]-3-(2-fluoro-6-methylcyclohepta-2,4,6-trien-1-yl)prop-2-enamide;N-[(Z)-2-(ethylideneamino)ethenyl]propan-2-imine?
The canonical SMILES for (E)-N-[(3E,5Z)-3,7-dimethylocta-3,5,7-trien-2-yl]-3-(2-fluoro-6-methylcyclohepta-2,4,6-trien-1-yl)prop-2-enamide;N-[(Z)-2-(ethylideneamino)ethenyl]propan-2-imine is C/C=N/C=C\N=C(C)C.C=C(C)/C=C\C=C(/C)C(C)NC(=O)/C=C/C1C=C(C)C=CC=C1F.
What is the InChIKey of (E)-N-[(3E,5Z)-3,7-dimethylocta-3,5,7-trien-2-yl]-3-(2-fluoro-6-methylcyclohepta-2,4,6-trien-1-yl)prop-2-enamide;N-[(Z)-2-(ethylideneamino)ethenyl]propan-2-imine?
The InChIKey is FBSZCKBOLOOZDY-DKAGRTFDSA-N. The full InChI is InChI=1S/C21H26FNO.C7H12N2/c1-15(2)8-6-10-17(4)18(5)23-21(24)13-12-19-14-16(3)9-7-11-20(19)22;1-4-8-5-6-9-7(2)3/h6-14,18-19H,1H2,2-5H3,(H,23,24);4-6H,1-3H3/b8-6-,13-12+,17-10+;6-5-,8-4+.
What are the key properties of (E)-N-[(3E,5Z)-3,7-dimethylocta-3,5,7-trien-2-yl]-3-(2-fluoro-6-methylcyclohepta-2,4,6-trien-1-yl)prop-2-enamide;N-[(Z)-2-(ethylideneamino)ethenyl]propan-2-imine?
(E)-N-[(3E,5Z)-3,7-dimethylocta-3,5,7-trien-2-yl]-3-(2-fluoro-6-methylcyclohepta-2,4,6-trien-1-yl)prop-2-enamide;N-[(Z)-2-(ethylideneamino)ethenyl]propan-2-imine has a molecular weight of 451.63 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3E,5Z)-3,7-dimethylocta-3,5,7-trien-2-yl]-3-(2-fluoro-6-methylcyclohepta-2,4,6-trien-1-yl)prop-2-enamide;N-[(Z)-2-(ethylideneamino)ethenyl]propan-2-imine is sourced from PubChem (CID 142901995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).