(Z)-4-oxo-4-[3-[(2-phenylacetyl)amino]anilino]but-2-enoic acid

C18H16N2O4 — CID 2234789

IUPAC(Z)-4-oxo-4-[3-[(2-phenylacetyl)amino]anilino]but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1
InChIInChI=1S/C18H16N2O4/c21-16(9-10-18(23)24)19-14-7-4-8-15(12-14)20-17(22)11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,19,21)(H,20,22)(H,23,24)/b10-9-
InChIKeyQZLDJSBGYCTNCU-KTKRTIGZSA-N
MW324.34 g/mol
LogP2.45
Rot. Bonds6

About (Z)-4-oxo-4-[3-[(2-phenylacetyl)amino]anilino]but-2-enoic acid

(Z)-4-oxo-4-[3-[(2-phenylacetyl)amino]anilino]but-2-enoic acid (PubChem CID 2234789) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (Z)-4-oxo-4-[3-[(2-phenylacetyl)amino]anilino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-[3-[(2-phenylacetyl)amino]anilino]but-2-enoic acid
PubChem CID2234789
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name(Z)-4-oxo-4-[3-[(2-phenylacetyl)amino]anilino]but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1
InChIInChI=1S/C18H16N2O4/c21-16(9-10-18(23)24)19-14-7-4-8-15(12-14)20-17(22)11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,19,21)(H,20,22)(H,23,24)/b10-9-
InChIKeyQZLDJSBGYCTNCU-KTKRTIGZSA-N
XLogP2.45
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-[3-[(2-phenylacetyl)amino]anilino]but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-[3-[(2-phenylacetyl)amino]anilino]but-2-enoic acid (CID 2234789) is (Z)-4-oxo-4-[3-[(2-phenylacetyl)amino]anilino]but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-[3-[(2-phenylacetyl)amino]anilino]but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-[3-[(2-phenylacetyl)amino]anilino]but-2-enoic acid is O=C(O)/C=C\C(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1.
What is the InChIKey of (Z)-4-oxo-4-[3-[(2-phenylacetyl)amino]anilino]but-2-enoic acid?
The InChIKey is QZLDJSBGYCTNCU-KTKRTIGZSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-16(9-10-18(23)24)19-14-7-4-8-15(12-14)20-17(22)11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,19,21)(H,20,22)(H,23,24)/b10-9-.
What are the key properties of (Z)-4-oxo-4-[3-[(2-phenylacetyl)amino]anilino]but-2-enoic acid?
(Z)-4-oxo-4-[3-[(2-phenylacetyl)amino]anilino]but-2-enoic acid has a molecular weight of 324.34 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-[3-[(2-phenylacetyl)amino]anilino]but-2-enoic acid is sourced from PubChem (CID 2234789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).