(2E,3Z,5E)-6-amino-2-ethylidene-5-fluoro-6-phenylhexa-3,5-dienoic acid

C14H14FNO2 — CID 126672571

IUPAC(2E,3Z,5E)-6-amino-2-ethylidene-5-fluoro-6-phenylhexa-3,5-dienoic acid
SMILESC/C=C(\C=C/C(F)=C(\N)c1ccccc1)C(=O)O
InChIInChI=1S/C14H14FNO2/c1-2-10(14(17)18)8-9-12(15)13(16)11-6-4-3-5-7-11/h2-9H,16H2,1H3,(H,17,18)/b9-8-,10-2+,13-12+
InChIKeyOXCQSOLNFSFALS-BPIHIHTESA-N
MW247.27 g/mol
LogP2.87
Rot. Bonds4

About (2E,3Z,5E)-6-amino-2-ethylidene-5-fluoro-6-phenylhexa-3,5-dienoic acid

(2E,3Z,5E)-6-amino-2-ethylidene-5-fluoro-6-phenylhexa-3,5-dienoic acid (PubChem CID 126672571) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is (2E,3Z,5E)-6-amino-2-ethylidene-5-fluoro-6-phenylhexa-3,5-dienoic acid.

Molecular Properties

Compound Name(2E,3Z,5E)-6-amino-2-ethylidene-5-fluoro-6-phenylhexa-3,5-dienoic acid
PubChem CID126672571
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Name(2E,3Z,5E)-6-amino-2-ethylidene-5-fluoro-6-phenylhexa-3,5-dienoic acid
SMILESC/C=C(\C=C/C(F)=C(\N)c1ccccc1)C(=O)O
InChIInChI=1S/C14H14FNO2/c1-2-10(14(17)18)8-9-12(15)13(16)11-6-4-3-5-7-11/h2-9H,16H2,1H3,(H,17,18)/b9-8-,10-2+,13-12+
InChIKeyOXCQSOLNFSFALS-BPIHIHTESA-N
XLogP2.87
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (2E,3Z,5E)-6-amino-2-ethylidene-5-fluoro-6-phenylhexa-3,5-dienoic acid?
The IUPAC name of (2E,3Z,5E)-6-amino-2-ethylidene-5-fluoro-6-phenylhexa-3,5-dienoic acid (CID 126672571) is (2E,3Z,5E)-6-amino-2-ethylidene-5-fluoro-6-phenylhexa-3,5-dienoic acid.
What is the SMILES notation for (2E,3Z,5E)-6-amino-2-ethylidene-5-fluoro-6-phenylhexa-3,5-dienoic acid?
The canonical SMILES for (2E,3Z,5E)-6-amino-2-ethylidene-5-fluoro-6-phenylhexa-3,5-dienoic acid is C/C=C(\C=C/C(F)=C(\N)c1ccccc1)C(=O)O.
What is the InChIKey of (2E,3Z,5E)-6-amino-2-ethylidene-5-fluoro-6-phenylhexa-3,5-dienoic acid?
The InChIKey is OXCQSOLNFSFALS-BPIHIHTESA-N. The full InChI is InChI=1S/C14H14FNO2/c1-2-10(14(17)18)8-9-12(15)13(16)11-6-4-3-5-7-11/h2-9H,16H2,1H3,(H,17,18)/b9-8-,10-2+,13-12+.
What are the key properties of (2E,3Z,5E)-6-amino-2-ethylidene-5-fluoro-6-phenylhexa-3,5-dienoic acid?
(2E,3Z,5E)-6-amino-2-ethylidene-5-fluoro-6-phenylhexa-3,5-dienoic acid has a molecular weight of 247.27 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z,5E)-6-amino-2-ethylidene-5-fluoro-6-phenylhexa-3,5-dienoic acid is sourced from PubChem (CID 126672571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).