(E)-4-amino-4-(5-chloro-2-methoxyphenyl)but-2-enoic acid

C11H12ClNO3 — CID 116940825

IUPAC(E)-4-amino-4-(5-chloro-2-methoxyphenyl)but-2-enoic acid
SMILESCOc1ccc(Cl)cc1C(N)/C=C/C(=O)O
InChIInChI=1S/C11H12ClNO3/c1-16-10-4-2-7(12)6-8(10)9(13)3-5-11(14)15/h2-6,9H,13H2,1H3,(H,14,15)/b5-3+
InChIKeyJUDDJJBJDFWROP-HWKANZROSA-N
MW241.67 g/mol
LogP1.99
Rot. Bonds4

About (E)-4-amino-4-(5-chloro-2-methoxyphenyl)but-2-enoic acid

(E)-4-amino-4-(5-chloro-2-methoxyphenyl)but-2-enoic acid (PubChem CID 116940825) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is (E)-4-amino-4-(5-chloro-2-methoxyphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-amino-4-(5-chloro-2-methoxyphenyl)but-2-enoic acid
PubChem CID116940825
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name(E)-4-amino-4-(5-chloro-2-methoxyphenyl)but-2-enoic acid
SMILESCOc1ccc(Cl)cc1C(N)/C=C/C(=O)O
InChIInChI=1S/C11H12ClNO3/c1-16-10-4-2-7(12)6-8(10)9(13)3-5-11(14)15/h2-6,9H,13H2,1H3,(H,14,15)/b5-3+
InChIKeyJUDDJJBJDFWROP-HWKANZROSA-N
XLogP1.99
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-amino-4-(5-fluoro-2-methoxyphenyl)but-2-enoic acid
CID 116940824
2-amino-2-(5-chloro-2-methoxyphenyl)acetaldehyde;hydrochloride
CID 87888710
(1R)-1-(5-chloro-2-methoxyphenyl)prop-2-en-1-amine
CID 131139061
methyl (2S)-2-amino-2-(5-chloro-2-methoxyphenyl)acetate
CID 171215055
(2S)-2-amino-2-(5-chloro-2-methoxyphenyl)ethanol;hydrochloride
CID 171215057
2-chloro-2-(5-chloro-2-methoxyphenyl)acetamide
CID 138607352
2-chloro-1-(5-chloro-2-methoxyphenyl)ethanamine
CID 116937510
methyl 2-bromo-2-(5-chloro-2-methoxyphenyl)acetate
CID 82489876
(1S)-1-(5-chloro-2-methoxyphenyl)ethanamine;hydrochloride
CID 171234656
(1R)-1-(5-chloro-2-methoxyphenyl)propan-1-amine;hydrochloride
CID 171215023
(1S,2R)-1-amino-1-(5-chloro-2-methoxyphenyl)propan-2-ol
CID 130749346
2-(5-chloro-2-methoxyphenyl)-2-methoxyacetaldehyde
CID 83835537

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-4-(5-chloro-2-methoxyphenyl)but-2-enoic acid?
The IUPAC name of (E)-4-amino-4-(5-chloro-2-methoxyphenyl)but-2-enoic acid (CID 116940825) is (E)-4-amino-4-(5-chloro-2-methoxyphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-4-amino-4-(5-chloro-2-methoxyphenyl)but-2-enoic acid?
The canonical SMILES for (E)-4-amino-4-(5-chloro-2-methoxyphenyl)but-2-enoic acid is COc1ccc(Cl)cc1C(N)/C=C/C(=O)O.
What is the InChIKey of (E)-4-amino-4-(5-chloro-2-methoxyphenyl)but-2-enoic acid?
The InChIKey is JUDDJJBJDFWROP-HWKANZROSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-16-10-4-2-7(12)6-8(10)9(13)3-5-11(14)15/h2-6,9H,13H2,1H3,(H,14,15)/b5-3+.
What are the key properties of (E)-4-amino-4-(5-chloro-2-methoxyphenyl)but-2-enoic acid?
(E)-4-amino-4-(5-chloro-2-methoxyphenyl)but-2-enoic acid has a molecular weight of 241.67 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-4-(5-chloro-2-methoxyphenyl)but-2-enoic acid is sourced from PubChem (CID 116940825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).