(E)-4-(4-propoxyanilino)but-2-enoic acid

C13H17NO3 — CID 103248230

IUPAC(E)-4-(4-propoxyanilino)but-2-enoic acid
SMILESCCCOc1ccc(NC/C=C/C(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-2-10-17-12-7-5-11(6-8-12)14-9-3-4-13(15)16/h3-8,14H,2,9-10H2,1H3,(H,15,16)/b4-3+
InChIKeyZNNSAAHKBLMBDM-ONEGZZNKSA-N
MW235.28 g/mol
LogP2.53
Rot. Bonds7

About (E)-4-(4-propoxyanilino)but-2-enoic acid

(E)-4-(4-propoxyanilino)but-2-enoic acid (PubChem CID 103248230) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (E)-4-(4-propoxyanilino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-propoxyanilino)but-2-enoic acid
PubChem CID103248230
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(E)-4-(4-propoxyanilino)but-2-enoic acid
SMILESCCCOc1ccc(NC/C=C/C(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-2-10-17-12-7-5-11(6-8-12)14-9-3-4-13(15)16/h3-8,14H,2,9-10H2,1H3,(H,15,16)/b4-3+
InChIKeyZNNSAAHKBLMBDM-ONEGZZNKSA-N
XLogP2.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-propoxyanilino)acetic acid
CID 15310375
2-(4-propoxyanilino)-N-(4-propoxyphenyl)acetamide
CID 54820383
(E)-4-[4-(dimethylamino)anilino]but-2-enoic acid
CID 103239361
2,3-dimethyl-4-oxo-4-(4-propoxyanilino)butanoic acid
CID 103498262
2-[(4-propoxyanilino)methylidene]propanedioic acid
CID 18784127
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
1-ethyl-3-(4-propoxyphenyl)urea
CID 115881886
benzene-1,3-dicarboxylic acid;N-ethyl-4-propoxyaniline
CID 175268729
2-(4-fluoroanilino)-N-(4-propoxyphenyl)acetamide
CID 54811098
1-N',2-N'-bis(4-propoxyphenyl)ethanedihydrazide
CID 138619746
N-(2-phenoxyethyl)-4-propoxyaniline
CID 54799062
3-[4-[(4-heptoxyphenyl)methylamino]phenyl]prop-2-enoic acid
CID 54364101

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-propoxyanilino)but-2-enoic acid?
The IUPAC name of (E)-4-(4-propoxyanilino)but-2-enoic acid (CID 103248230) is (E)-4-(4-propoxyanilino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(4-propoxyanilino)but-2-enoic acid?
The canonical SMILES for (E)-4-(4-propoxyanilino)but-2-enoic acid is CCCOc1ccc(NC/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-(4-propoxyanilino)but-2-enoic acid?
The InChIKey is ZNNSAAHKBLMBDM-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-10-17-12-7-5-11(6-8-12)14-9-3-4-13(15)16/h3-8,14H,2,9-10H2,1H3,(H,15,16)/b4-3+.
What are the key properties of (E)-4-(4-propoxyanilino)but-2-enoic acid?
(E)-4-(4-propoxyanilino)but-2-enoic acid has a molecular weight of 235.28 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-propoxyanilino)but-2-enoic acid is sourced from PubChem (CID 103248230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).