4-oxo-4-(3-prop-2-enoxy-4-prop-2-enylanilino)but-2-enoic acid

C16H17NO4 — CID 57171984

IUPAC4-oxo-4-(3-prop-2-enoxy-4-prop-2-enylanilino)but-2-enoic acid
SMILESC=CCOc1cc(NC(=O)C=CC(=O)O)ccc1CC=C
InChIInChI=1S/C16H17NO4/c1-3-5-12-6-7-13(11-14(12)21-10-4-2)17-15(18)8-9-16(19)20/h3-4,6-9,11H,1-2,5,10H2,(H,17,18)(H,19,20)
InChIKeyGYIWUKHQZXQQIZ-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.56
Rot. Bonds8

About 4-oxo-4-(3-prop-2-enoxy-4-prop-2-enylanilino)but-2-enoic acid

4-oxo-4-(3-prop-2-enoxy-4-prop-2-enylanilino)but-2-enoic acid (PubChem CID 57171984) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-oxo-4-(3-prop-2-enoxy-4-prop-2-enylanilino)but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-(3-prop-2-enoxy-4-prop-2-enylanilino)but-2-enoic acid
PubChem CID57171984
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name4-oxo-4-(3-prop-2-enoxy-4-prop-2-enylanilino)but-2-enoic acid
SMILESC=CCOc1cc(NC(=O)C=CC(=O)O)ccc1CC=C
InChIInChI=1S/C16H17NO4/c1-3-5-12-6-7-13(11-14(12)21-10-4-2)17-15(18)8-9-16(19)20/h3-4,6-9,11H,1-2,5,10H2,(H,17,18)(H,19,20)
InChIKeyGYIWUKHQZXQQIZ-UHFFFAOYSA-N
XLogP2.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-phenylmethoxy-4-prop-2-enylphenyl)acetamide
CID 18973919
3-prop-2-enoxy-4-prop-2-enylphenol
CID 14888956
(E)-4-[3-(2-hydroxyethoxy)-4-methoxyanilino]-4-oxobut-2-enoic acid
CID 60941052
2-prop-2-enoxy-1,4-bis(prop-2-enyl)benzene
CID 66892127
(Z)-4-(4-bromo-3-methoxyanilino)-4-oxobut-2-enoic acid
CID 82036897
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide
CID 87259063
4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid
CID 53395773
(Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylamino)-4-oxobut-2-enoic acid
CID 70362896
4-tert-butyl-2-prop-2-enoxy-1-prop-2-enylbenzene
CID 145079777
4-(naphthalen-2-ylamino)-4-oxobut-2-enoic acid
CID 740391
(Z)-4-[4-(2-hydroxyethoxy)anilino]-4-oxobut-2-enoic acid
CID 146213829
(Z)-4-(3-chloro-4-prop-1-en-2-ylanilino)-4-oxobut-2-enoic acid
CID 70491440

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(3-prop-2-enoxy-4-prop-2-enylanilino)but-2-enoic acid?
The IUPAC name of 4-oxo-4-(3-prop-2-enoxy-4-prop-2-enylanilino)but-2-enoic acid (CID 57171984) is 4-oxo-4-(3-prop-2-enoxy-4-prop-2-enylanilino)but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-(3-prop-2-enoxy-4-prop-2-enylanilino)but-2-enoic acid?
The canonical SMILES for 4-oxo-4-(3-prop-2-enoxy-4-prop-2-enylanilino)but-2-enoic acid is C=CCOc1cc(NC(=O)C=CC(=O)O)ccc1CC=C.
What is the InChIKey of 4-oxo-4-(3-prop-2-enoxy-4-prop-2-enylanilino)but-2-enoic acid?
The InChIKey is GYIWUKHQZXQQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-3-5-12-6-7-13(11-14(12)21-10-4-2)17-15(18)8-9-16(19)20/h3-4,6-9,11H,1-2,5,10H2,(H,17,18)(H,19,20).
What are the key properties of 4-oxo-4-(3-prop-2-enoxy-4-prop-2-enylanilino)but-2-enoic acid?
4-oxo-4-(3-prop-2-enoxy-4-prop-2-enylanilino)but-2-enoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(3-prop-2-enoxy-4-prop-2-enylanilino)but-2-enoic acid is sourced from PubChem (CID 57171984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).