(E)-4-(3-fluoro-4-methoxyanilino)-3-methylbut-2-enoic acid

C12H14FNO3 — CID 103237877

IUPAC(E)-4-(3-fluoro-4-methoxyanilino)-3-methylbut-2-enoic acid
SMILESCOc1ccc(NC/C(C)=C/C(=O)O)cc1F
InChIInChI=1S/C12H14FNO3/c1-8(5-12(15)16)7-14-9-3-4-11(17-2)10(13)6-9/h3-6,14H,7H2,1-2H3,(H,15,16)/b8-5+
InChIKeyPJMMOUXZJDUCTG-VMPITWQZSA-N
MW239.25 g/mol
LogP2.28
Rot. Bonds5

About (E)-4-(3-fluoro-4-methoxyanilino)-3-methylbut-2-enoic acid

(E)-4-(3-fluoro-4-methoxyanilino)-3-methylbut-2-enoic acid (PubChem CID 103237877) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is (E)-4-(3-fluoro-4-methoxyanilino)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-fluoro-4-methoxyanilino)-3-methylbut-2-enoic acid
PubChem CID103237877
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name(E)-4-(3-fluoro-4-methoxyanilino)-3-methylbut-2-enoic acid
SMILESCOc1ccc(NC/C(C)=C/C(=O)O)cc1F
InChIInChI=1S/C12H14FNO3/c1-8(5-12(15)16)7-14-9-3-4-11(17-2)10(13)6-9/h3-6,14H,7H2,1-2H3,(H,15,16)/b8-5+
InChIKeyPJMMOUXZJDUCTG-VMPITWQZSA-N
XLogP2.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 52.28
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

(E)-4-(3-bromo-4-methoxyanilino)-3-methylbut-2-enoic acid
CID 103252313
(Z)-3-methyl-4-(3,4,5-trifluoroanilino)but-2-enoic acid
CID 103249519
(Z)-4-(3-bromo-4-fluoroanilino)-3-methylbut-2-enoic acid
CID 103266451
2-(3-fluoro-4-methoxyanilino)-N-propan-2-ylacetamide
CID 43380838
3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid
CID 43538671
N-ethyl-2-(3-fluoro-4-methoxyanilino)-N-methylacetamide
CID 43380729
methyl 4-(3-fluoro-4-methoxyanilino)butanoate
CID 43380727
N-cyclopropyl-N-ethyl-2-(3-fluoro-4-methoxyanilino)acetamide
CID 61488261
N-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-methoxyanilino)acetamide
CID 47064115
3-fluoro-4-methoxy-N-prop-2-enylaniline
CID 62141069
3-fluoro-4-methoxy-N-(2-methoxyethyl)aniline
CID 43380738
methyl (Z)-2-ethyl-4-(3-fluoro-4-methoxyanilino)but-2-enoate
CID 103237879

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-fluoro-4-methoxyanilino)-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(3-fluoro-4-methoxyanilino)-3-methylbut-2-enoic acid (CID 103237877) is (E)-4-(3-fluoro-4-methoxyanilino)-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(3-fluoro-4-methoxyanilino)-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(3-fluoro-4-methoxyanilino)-3-methylbut-2-enoic acid is COc1ccc(NC/C(C)=C/C(=O)O)cc1F.
What is the InChIKey of (E)-4-(3-fluoro-4-methoxyanilino)-3-methylbut-2-enoic acid?
The InChIKey is PJMMOUXZJDUCTG-VMPITWQZSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-8(5-12(15)16)7-14-9-3-4-11(17-2)10(13)6-9/h3-6,14H,7H2,1-2H3,(H,15,16)/b8-5+.
What are the key properties of (E)-4-(3-fluoro-4-methoxyanilino)-3-methylbut-2-enoic acid?
(E)-4-(3-fluoro-4-methoxyanilino)-3-methylbut-2-enoic acid has a molecular weight of 239.25 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-fluoro-4-methoxyanilino)-3-methylbut-2-enoic acid is sourced from PubChem (CID 103237877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).