(2E,3E)-3-anilino-2-ethylidenehexa-3,5-dienoic acid

C14H15NO2 — CID 145172295

IUPAC(2E,3E)-3-anilino-2-ethylidenehexa-3,5-dienoic acid
SMILESC=C/C=C(Nc1ccccc1)\C(=C/C)C(=O)O
InChIInChI=1S/C14H15NO2/c1-3-8-13(12(4-2)14(16)17)15-11-9-6-5-7-10-11/h3-10,15H,1H2,2H3,(H,16,17)/b12-4+,13-8+
InChIKeyGMLDTUMGWJDLCH-KMIQJRPCSA-N
MW229.28 g/mol
LogP3.20
Rot. Bonds5

About (2E,3E)-3-anilino-2-ethylidenehexa-3,5-dienoic acid

(2E,3E)-3-anilino-2-ethylidenehexa-3,5-dienoic acid (PubChem CID 145172295) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is (2E,3E)-3-anilino-2-ethylidenehexa-3,5-dienoic acid.

Molecular Properties

Compound Name(2E,3E)-3-anilino-2-ethylidenehexa-3,5-dienoic acid
PubChem CID145172295
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name(2E,3E)-3-anilino-2-ethylidenehexa-3,5-dienoic acid
SMILESC=C/C=C(Nc1ccccc1)\C(=C/C)C(=O)O
InChIInChI=1S/C14H15NO2/c1-3-8-13(12(4-2)14(16)17)15-11-9-6-5-7-10-11/h3-10,15H,1H2,2H3,(H,16,17)/b12-4+,13-8+
InChIKeyGMLDTUMGWJDLCH-KMIQJRPCSA-N
XLogP3.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.20
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,3E)-3-anilino-2-ethylidenehexa-3,5-dienoic acid?
The IUPAC name of (2E,3E)-3-anilino-2-ethylidenehexa-3,5-dienoic acid (CID 145172295) is (2E,3E)-3-anilino-2-ethylidenehexa-3,5-dienoic acid.
What is the SMILES notation for (2E,3E)-3-anilino-2-ethylidenehexa-3,5-dienoic acid?
The canonical SMILES for (2E,3E)-3-anilino-2-ethylidenehexa-3,5-dienoic acid is C=C/C=C(Nc1ccccc1)\C(=C/C)C(=O)O.
What is the InChIKey of (2E,3E)-3-anilino-2-ethylidenehexa-3,5-dienoic acid?
The InChIKey is GMLDTUMGWJDLCH-KMIQJRPCSA-N. The full InChI is InChI=1S/C14H15NO2/c1-3-8-13(12(4-2)14(16)17)15-11-9-6-5-7-10-11/h3-10,15H,1H2,2H3,(H,16,17)/b12-4+,13-8+.
What are the key properties of (2E,3E)-3-anilino-2-ethylidenehexa-3,5-dienoic acid?
(2E,3E)-3-anilino-2-ethylidenehexa-3,5-dienoic acid has a molecular weight of 229.28 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-3-anilino-2-ethylidenehexa-3,5-dienoic acid is sourced from PubChem (CID 145172295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).