2-[[[(E)-2-(4-fluorophenyl)prop-1-enyl]-(oxan-4-yl)amino]methylidene]propanedial

C18H20FNO3 — CID 139337212

IUPAC2-[[[(E)-2-(4-fluorophenyl)prop-1-enyl]-(oxan-4-yl)amino]methylidene]propanedial
SMILESC/C(=C\N(C=C(C=O)C=O)C1CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C18H20FNO3/c1-14(16-2-4-17(19)5-3-16)10-20(11-15(12-21)13-22)18-6-8-23-9-7-18/h2-5,10-13,18H,6-9H2,1H3/b14-10+
InChIKeyNOIAUMMRZGMSOB-GXDHUFHOSA-N
MW317.36 g/mol
LogP2.95
Rot. Bonds6

About 2-[[[(E)-2-(4-fluorophenyl)prop-1-enyl]-(oxan-4-yl)amino]methylidene]propanedial

2-[[[(E)-2-(4-fluorophenyl)prop-1-enyl]-(oxan-4-yl)amino]methylidene]propanedial (PubChem CID 139337212) has the molecular formula C18H20FNO3 and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-[[[(E)-2-(4-fluorophenyl)prop-1-enyl]-(oxan-4-yl)amino]methylidene]propanedial.

Molecular Properties

Compound Name2-[[[(E)-2-(4-fluorophenyl)prop-1-enyl]-(oxan-4-yl)amino]methylidene]propanedial
PubChem CID139337212
Molecular FormulaC18H20FNO3
Molecular Weight317.36 g/mol
Exact Mass317.14
IUPAC Name2-[[[(E)-2-(4-fluorophenyl)prop-1-enyl]-(oxan-4-yl)amino]methylidene]propanedial
SMILESC/C(=C\N(C=C(C=O)C=O)C1CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C18H20FNO3/c1-14(16-2-4-17(19)5-3-16)10-20(11-15(12-21)13-22)18-6-8-23-9-7-18/h2-5,10-13,18H,6-9H2,1H3/b14-10+
InChIKeyNOIAUMMRZGMSOB-GXDHUFHOSA-N
XLogP2.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(E)-2-(4-fluorophenyl)prop-1-enyl]-(oxan-4-yl)amino]methylidene]propanedial?
The IUPAC name of 2-[[[(E)-2-(4-fluorophenyl)prop-1-enyl]-(oxan-4-yl)amino]methylidene]propanedial (CID 139337212) is 2-[[[(E)-2-(4-fluorophenyl)prop-1-enyl]-(oxan-4-yl)amino]methylidene]propanedial.
What is the SMILES notation for 2-[[[(E)-2-(4-fluorophenyl)prop-1-enyl]-(oxan-4-yl)amino]methylidene]propanedial?
The canonical SMILES for 2-[[[(E)-2-(4-fluorophenyl)prop-1-enyl]-(oxan-4-yl)amino]methylidene]propanedial is C/C(=C\N(C=C(C=O)C=O)C1CCOCC1)c1ccc(F)cc1.
What is the InChIKey of 2-[[[(E)-2-(4-fluorophenyl)prop-1-enyl]-(oxan-4-yl)amino]methylidene]propanedial?
The InChIKey is NOIAUMMRZGMSOB-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H20FNO3/c1-14(16-2-4-17(19)5-3-16)10-20(11-15(12-21)13-22)18-6-8-23-9-7-18/h2-5,10-13,18H,6-9H2,1H3/b14-10+.
What are the key properties of 2-[[[(E)-2-(4-fluorophenyl)prop-1-enyl]-(oxan-4-yl)amino]methylidene]propanedial?
2-[[[(E)-2-(4-fluorophenyl)prop-1-enyl]-(oxan-4-yl)amino]methylidene]propanedial has a molecular weight of 317.36 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(E)-2-(4-fluorophenyl)prop-1-enyl]-(oxan-4-yl)amino]methylidene]propanedial is sourced from PubChem (CID 139337212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).