(E)-4-(4-fluoro-2-methoxyanilino)but-2-enoic acid

C11H12FNO3 — CID 103245505

IUPAC(E)-4-(4-fluoro-2-methoxyanilino)but-2-enoic acid
SMILESCOc1cc(F)ccc1NC/C=C/C(=O)O
InChIInChI=1S/C11H12FNO3/c1-16-10-7-8(12)4-5-9(10)13-6-2-3-11(14)15/h2-5,7,13H,6H2,1H3,(H,14,15)/b3-2+
InChIKeyRKGSOOPDSJBOLN-NSCUHMNNSA-N
MW225.22 g/mol
LogP1.89
Rot. Bonds5

About (E)-4-(4-fluoro-2-methoxyanilino)but-2-enoic acid

(E)-4-(4-fluoro-2-methoxyanilino)but-2-enoic acid (PubChem CID 103245505) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is (E)-4-(4-fluoro-2-methoxyanilino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-fluoro-2-methoxyanilino)but-2-enoic acid
PubChem CID103245505
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name(E)-4-(4-fluoro-2-methoxyanilino)but-2-enoic acid
SMILESCOc1cc(F)ccc1NC/C=C/C(=O)O
InChIInChI=1S/C11H12FNO3/c1-16-10-7-8(12)4-5-9(10)13-6-2-3-11(14)15/h2-5,7,13H,6H2,1H3,(H,14,15)/b3-2+
InChIKeyRKGSOOPDSJBOLN-NSCUHMNNSA-N
XLogP1.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.89
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

3-(4-fluoro-2-methoxyanilino)-3-oxopropanoic acid
CID 62232302
2-[(4-fluoro-2-methoxyanilino)methyl]prop-2-enoic acid
CID 103245520
N-[(E)-3-chloro-2-methylprop-2-enyl]-4-fluoro-2-methoxyaniline
CID 106437627
2-amino-3-(4-fluoro-2-methoxyanilino)propanamide
CID 103245523
2-[(4-fluoro-2-methoxyanilino)methyl]phenol
CID 54968351
(E)-4-(4-bromo-2-methylanilino)but-2-enoic acid
CID 103232295
N-(2,5-difluorophenyl)-2-(4-fluoro-2-methoxyanilino)acetamide
CID 34082938
(2E,4E)-N-(4-fluoro-2-methoxyphenyl)hexa-2,4-dienamide
CID 33068846
2-(4-fluoro-2-methoxyanilino)-N-(methylcarbamoyl)acetamide
CID 34083092
2,2,2-trifluoro-N-(4-fluoro-2-methoxyphenyl)acetamide
CID 62492319
N-(2-ethylbutyl)-4-fluoro-2-methoxyaniline
CID 60961963
1-(4-fluoro-2-methoxyphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111572987

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-fluoro-2-methoxyanilino)but-2-enoic acid?
The IUPAC name of (E)-4-(4-fluoro-2-methoxyanilino)but-2-enoic acid (CID 103245505) is (E)-4-(4-fluoro-2-methoxyanilino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(4-fluoro-2-methoxyanilino)but-2-enoic acid?
The canonical SMILES for (E)-4-(4-fluoro-2-methoxyanilino)but-2-enoic acid is COc1cc(F)ccc1NC/C=C/C(=O)O.
What is the InChIKey of (E)-4-(4-fluoro-2-methoxyanilino)but-2-enoic acid?
The InChIKey is RKGSOOPDSJBOLN-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H12FNO3/c1-16-10-7-8(12)4-5-9(10)13-6-2-3-11(14)15/h2-5,7,13H,6H2,1H3,(H,14,15)/b3-2+.
What are the key properties of (E)-4-(4-fluoro-2-methoxyanilino)but-2-enoic acid?
(E)-4-(4-fluoro-2-methoxyanilino)but-2-enoic acid has a molecular weight of 225.22 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-fluoro-2-methoxyanilino)but-2-enoic acid is sourced from PubChem (CID 103245505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).