(E)-4-[4-(difluoromethoxy)anilino]-4-oxobut-2-enoic acid

C11H9F2NO4 — CID 702461

IUPAC(E)-4-[4-(difluoromethoxy)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C11H9F2NO4/c12-11(13)18-8-3-1-7(2-4-8)14-9(15)5-6-10(16)17/h1-6,11H,(H,14,15)(H,16,17)/b6-5+
InChIKeyWCVNEIQZAAIBBX-AATRIKPKSA-N
MW257.19 g/mol
LogP1.87
Rot. Bonds5

About (E)-4-[4-(difluoromethoxy)anilino]-4-oxobut-2-enoic acid

(E)-4-[4-(difluoromethoxy)anilino]-4-oxobut-2-enoic acid (PubChem CID 702461) has the molecular formula C11H9F2NO4 and a molecular weight of 257.19 g/mol. Its IUPAC name is (E)-4-[4-(difluoromethoxy)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(difluoromethoxy)anilino]-4-oxobut-2-enoic acid
PubChem CID702461
Molecular FormulaC11H9F2NO4
Molecular Weight257.19 g/mol
Exact Mass257.05
IUPAC Name(E)-4-[4-(difluoromethoxy)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C11H9F2NO4/c12-11(13)18-8-3-1-7(2-4-8)14-9(15)5-6-10(16)17/h1-6,11H,(H,14,15)(H,16,17)/b6-5+
InChIKeyWCVNEIQZAAIBBX-AATRIKPKSA-N
XLogP1.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.19
LogP ≤ 51.87
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-[4-(2-chloro-1,1,2-trifluoroethoxy)anilino]-4-oxobut-2-enoic acid
CID 46861363
(E)-4-oxo-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid
CID 676843
1,3-bis[4-(difluoromethoxy)phenyl]urea
CID 11537485
(E)-N-[4-(difluoromethoxy)phenyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide
CID 9046548
(Z)-4-[4-(2-hydroxyethoxy)anilino]-4-oxobut-2-enoic acid
CID 146213829
(E)-3-(3-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 7941296
cobalt;(Z)-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 67574152
(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid
CID 118736424
(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid
CID 70007709
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
(Z)-4-oxo-4-(4-prop-2-ynoxyanilino)but-2-enoic acid
CID 174335661
(E)-N-[4-(difluoromethoxy)phenyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 9192668

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(difluoromethoxy)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(difluoromethoxy)anilino]-4-oxobut-2-enoic acid (CID 702461) is (E)-4-[4-(difluoromethoxy)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(difluoromethoxy)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(difluoromethoxy)anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of (E)-4-[4-(difluoromethoxy)anilino]-4-oxobut-2-enoic acid?
The InChIKey is WCVNEIQZAAIBBX-AATRIKPKSA-N. The full InChI is InChI=1S/C11H9F2NO4/c12-11(13)18-8-3-1-7(2-4-8)14-9(15)5-6-10(16)17/h1-6,11H,(H,14,15)(H,16,17)/b6-5+.
What are the key properties of (E)-4-[4-(difluoromethoxy)anilino]-4-oxobut-2-enoic acid?
(E)-4-[4-(difluoromethoxy)anilino]-4-oxobut-2-enoic acid has a molecular weight of 257.19 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(difluoromethoxy)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 702461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).