(4E)-4-[[2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid

C19H19N3O5 — CID 46496063

IUPAC(4E)-4-[[2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid
SMILESO=C(O)CC/C(=N\NC(=O)CNC(=O)/C=C/c1ccco1)c1ccccc1
InChIInChI=1S/C19H19N3O5/c23-17(10-8-15-7-4-12-27-15)20-13-18(24)22-21-16(9-11-19(25)26)14-5-2-1-3-6-14/h1-8,10,12H,9,11,13H2,(H,20,23)(H,22,24)(H,25,26)/b10-8+,21-16+
InChIKeyDOAHQJJHLMCDTL-CZPQNYNBSA-N
MW369.38 g/mol
LogP1.79
Rot. Bonds9

About (4E)-4-[[2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid

(4E)-4-[[2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid (PubChem CID 46496063) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is (4E)-4-[[2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(4E)-4-[[2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid
PubChem CID46496063
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name(4E)-4-[[2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid
SMILESO=C(O)CC/C(=N\NC(=O)CNC(=O)/C=C/c1ccco1)c1ccccc1
InChIInChI=1S/C19H19N3O5/c23-17(10-8-15-7-4-12-27-15)20-13-18(24)22-21-16(9-11-19(25)26)14-5-2-1-3-6-14/h1-8,10,12H,9,11,13H2,(H,20,23)(H,22,24)(H,25,26)/b10-8+,21-16+
InChIKeyDOAHQJJHLMCDTL-CZPQNYNBSA-N
XLogP1.79
TPSA121.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4E)-4-[[2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid with MolForge

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Related Compounds

3-(furan-2-yl)-N-[2-[2-(1-naphthalen-2-ylethylidene)hydrazinyl]-2-oxoethyl]prop-2-enamide
CID 3375697
(E)-3-(furan-2-yl)-N-(hydroxymethyl)prop-2-enamide
CID 131239465
3-(furan-2-yl)-N-[2-[2-(naphthalen-1-ylmethylidene)hydrazinyl]-2-oxoethyl]prop-2-enamide
CID 5206140
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide
CID 40658895
5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid
CID 62033778
N-[2-[2-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]hydrazinyl]-2-oxoethyl]-2,2-diphenylacetamide
CID 129360095
N-[2-(2-bromoanilino)-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide
CID 4820792
(E)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide
CID 25493927
(E)-N-[2-(2-ethylanilino)-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide
CID 8699004
(4E)-4-[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid
CID 46496056
(E)-3-(furan-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 790283
(2R)-2-[[2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanamide
CID 133126705

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid?
The IUPAC name of (4E)-4-[[2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid (CID 46496063) is (4E)-4-[[2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid.
What is the SMILES notation for (4E)-4-[[2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid?
The canonical SMILES for (4E)-4-[[2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid is O=C(O)CC/C(=N\NC(=O)CNC(=O)/C=C/c1ccco1)c1ccccc1.
What is the InChIKey of (4E)-4-[[2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid?
The InChIKey is DOAHQJJHLMCDTL-CZPQNYNBSA-N. The full InChI is InChI=1S/C19H19N3O5/c23-17(10-8-15-7-4-12-27-15)20-13-18(24)22-21-16(9-11-19(25)26)14-5-2-1-3-6-14/h1-8,10,12H,9,11,13H2,(H,20,23)(H,22,24)(H,25,26)/b10-8+,21-16+.
What are the key properties of (4E)-4-[[2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid?
(4E)-4-[[2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid has a molecular weight of 369.38 g/mol, XLogP of 1.79, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid is sourced from PubChem (CID 46496063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).