(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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Related Compounds

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CID 142288437
2-benzamidopenta-2,4-dienoic acid
CID 87146493
2-anilino-N-phenylprop-2-enamide
CID 20522355
(Z)-N-phenylbut-2-enamide
CID 59909226
ethane;N-[(3E)-penta-1,3-dien-3-yl]aniline
CID 143322906
(E,2E)-3-amino-2-ethylidene-N-phenylpent-3-enamide;ethane;methane
CID 142888465
1-N'-[(2E)-penta-2,4-dien-2-yl]-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 175630260
cobalt;N-phenylacetamide
CID 158689050
(2Z,3E)-2-ethylidene-3-fluorohexa-3,5-dienoic acid
CID 143656480
2-ethenyl-N-phenylbenzamide
CID 12541487
2-(1-anilinoethylidene)pent-3-enoic acid
CID 141217041
ethenoxyethene;phenylcarbamic acid
CID 159140981

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).