(Z)-4-[4-(2-hydroxyethoxy)anilino]-4-oxobut-2-enoic acid

C12H13NO5 — CID 146213829

IUPAC(Z)-4-[4-(2-hydroxyethoxy)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc(OCCO)cc1
InChIInChI=1S/C12H13NO5/c14-7-8-18-10-3-1-9(2-4-10)13-11(15)5-6-12(16)17/h1-6,14H,7-8H2,(H,13,15)(H,16,17)/b6-5-
InChIKeyPDKCYSHKKWZOCA-WAYWQWQTSA-N
MW251.24 g/mol
LogP0.64
Rot. Bonds6

About (Z)-4-[4-(2-hydroxyethoxy)anilino]-4-oxobut-2-enoic acid

(Z)-4-[4-(2-hydroxyethoxy)anilino]-4-oxobut-2-enoic acid (PubChem CID 146213829) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is (Z)-4-[4-(2-hydroxyethoxy)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-(2-hydroxyethoxy)anilino]-4-oxobut-2-enoic acid
PubChem CID146213829
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name(Z)-4-[4-(2-hydroxyethoxy)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc(OCCO)cc1
InChIInChI=1S/C12H13NO5/c14-7-8-18-10-3-1-9(2-4-10)13-11(15)5-6-12(16)17/h1-6,14H,7-8H2,(H,13,15)(H,16,17)/b6-5-
InChIKeyPDKCYSHKKWZOCA-WAYWQWQTSA-N
XLogP0.64
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-oxo-4-(4-prop-2-ynoxyanilino)but-2-enoic acid
CID 174335661
(E)-4-[3-(2-hydroxyethoxy)-4-methoxyanilino]-4-oxobut-2-enoic acid
CID 60941052
4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid
CID 126969715
(E)-4-oxo-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid
CID 676843
(E)-4-[4-(difluoromethoxy)anilino]-4-oxobut-2-enoic acid
CID 702461
(E)-4-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786084
4-(4-butoxyanilino)-4-oxobut-2-enoate
CID 6999371
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
4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid
CID 745490
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-(2-hydroxyethoxy)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[4-(2-hydroxyethoxy)anilino]-4-oxobut-2-enoic acid (CID 146213829) is (Z)-4-[4-(2-hydroxyethoxy)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-(2-hydroxyethoxy)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-(2-hydroxyethoxy)anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)Nc1ccc(OCCO)cc1.
What is the InChIKey of (Z)-4-[4-(2-hydroxyethoxy)anilino]-4-oxobut-2-enoic acid?
The InChIKey is PDKCYSHKKWZOCA-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H13NO5/c14-7-8-18-10-3-1-9(2-4-10)13-11(15)5-6-12(16)17/h1-6,14H,7-8H2,(H,13,15)(H,16,17)/b6-5-.
What are the key properties of (Z)-4-[4-(2-hydroxyethoxy)anilino]-4-oxobut-2-enoic acid?
(Z)-4-[4-(2-hydroxyethoxy)anilino]-4-oxobut-2-enoic acid has a molecular weight of 251.24 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-(2-hydroxyethoxy)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 146213829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).