ethyl (E,2E)-2-[(ethylideneamino)-(3-fluorophenyl)methylidene]pent-3-enoate

C16H18FNO2 — CID 143676953

IUPACethyl (E,2E)-2-[(ethylideneamino)-(3-fluorophenyl)methylidene]pent-3-enoate
SMILESC/C=C/C(C(=O)OCC)=C(\N=C\C)c1cccc(F)c1
InChIInChI=1S/C16H18FNO2/c1-4-8-14(16(19)20-6-3)15(18-5-2)12-9-7-10-13(17)11-12/h4-5,7-11H,6H2,1-3H3/b8-4+,15-14+,18-5+
InChIKeyZWPCKFCSDUINIP-JQONXWHPSA-N
MW275.32 g/mol
LogP3.77
Rot. Bonds5

About ethyl (E,2E)-2-[(ethylideneamino)-(3-fluorophenyl)methylidene]pent-3-enoate

ethyl (E,2E)-2-[(ethylideneamino)-(3-fluorophenyl)methylidene]pent-3-enoate (PubChem CID 143676953) has the molecular formula C16H18FNO2 and a molecular weight of 275.32 g/mol. Its IUPAC name is ethyl (E,2E)-2-[(ethylideneamino)-(3-fluorophenyl)methylidene]pent-3-enoate.

Molecular Properties

Compound Nameethyl (E,2E)-2-[(ethylideneamino)-(3-fluorophenyl)methylidene]pent-3-enoate
PubChem CID143676953
Molecular FormulaC16H18FNO2
Molecular Weight275.32 g/mol
Exact Mass275.13
IUPAC Nameethyl (E,2E)-2-[(ethylideneamino)-(3-fluorophenyl)methylidene]pent-3-enoate
SMILESC/C=C/C(C(=O)OCC)=C(\N=C\C)c1cccc(F)c1
InChIInChI=1S/C16H18FNO2/c1-4-8-14(16(19)20-6-3)15(18-5-2)12-9-7-10-13(17)11-12/h4-5,7-11H,6H2,1-3H3/b8-4+,15-14+,18-5+
InChIKeyZWPCKFCSDUINIP-JQONXWHPSA-N
XLogP3.77
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 53.77
H-Bond Donors ≤ 50
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 ethyl (E,2E)-2-[(ethylideneamino)-(3-fluorophenyl)methylidene]pent-3-enoate?
The IUPAC name of ethyl (E,2E)-2-[(ethylideneamino)-(3-fluorophenyl)methylidene]pent-3-enoate (CID 143676953) is ethyl (E,2E)-2-[(ethylideneamino)-(3-fluorophenyl)methylidene]pent-3-enoate.
What is the SMILES notation for ethyl (E,2E)-2-[(ethylideneamino)-(3-fluorophenyl)methylidene]pent-3-enoate?
The canonical SMILES for ethyl (E,2E)-2-[(ethylideneamino)-(3-fluorophenyl)methylidene]pent-3-enoate is C/C=C/C(C(=O)OCC)=C(\N=C\C)c1cccc(F)c1.
What is the InChIKey of ethyl (E,2E)-2-[(ethylideneamino)-(3-fluorophenyl)methylidene]pent-3-enoate?
The InChIKey is ZWPCKFCSDUINIP-JQONXWHPSA-N. The full InChI is InChI=1S/C16H18FNO2/c1-4-8-14(16(19)20-6-3)15(18-5-2)12-9-7-10-13(17)11-12/h4-5,7-11H,6H2,1-3H3/b8-4+,15-14+,18-5+.
What are the key properties of ethyl (E,2E)-2-[(ethylideneamino)-(3-fluorophenyl)methylidene]pent-3-enoate?
ethyl (E,2E)-2-[(ethylideneamino)-(3-fluorophenyl)methylidene]pent-3-enoate has a molecular weight of 275.32 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2E)-2-[(ethylideneamino)-(3-fluorophenyl)methylidene]pent-3-enoate is sourced from PubChem (CID 143676953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).