(Z)-4-oxo-5-[4-[[(Z)-4-oxobut-2-enoyl]amino]phenyl]pent-2-enoic acid

C15H13NO5 — CID 157202015

IUPAC(Z)-4-oxo-5-[4-[[(Z)-4-oxobut-2-enoyl]amino]phenyl]pent-2-enoic acid
SMILESO=C/C=C\C(=O)Nc1ccc(CC(=O)/C=C\C(=O)O)cc1
InChIInChI=1S/C15H13NO5/c17-9-1-2-14(19)16-12-5-3-11(4-6-12)10-13(18)7-8-15(20)21/h1-9H,10H2,(H,16,19)(H,20,21)/b2-1-,8-7-
InChIKeySWVMUVZNTPFDRZ-QGTKBVGQSA-N
MW287.27 g/mol
LogP1.13
Rot. Bonds7

About (Z)-4-oxo-5-[4-[[(Z)-4-oxobut-2-enoyl]amino]phenyl]pent-2-enoic acid

(Z)-4-oxo-5-[4-[[(Z)-4-oxobut-2-enoyl]amino]phenyl]pent-2-enoic acid (PubChem CID 157202015) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is (Z)-4-oxo-5-[4-[[(Z)-4-oxobut-2-enoyl]amino]phenyl]pent-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-5-[4-[[(Z)-4-oxobut-2-enoyl]amino]phenyl]pent-2-enoic acid
PubChem CID157202015
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name(Z)-4-oxo-5-[4-[[(Z)-4-oxobut-2-enoyl]amino]phenyl]pent-2-enoic acid
SMILESO=C/C=C\C(=O)Nc1ccc(CC(=O)/C=C\C(=O)O)cc1
InChIInChI=1S/C15H13NO5/c17-9-1-2-14(19)16-12-5-3-11(4-6-12)10-13(18)7-8-15(20)21/h1-9H,10H2,(H,16,19)(H,20,21)/b2-1-,8-7-
InChIKeySWVMUVZNTPFDRZ-QGTKBVGQSA-N
XLogP1.13
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid
CID 53395773
4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid
CID 126969715
N-(4-hydroxyphenyl)-4-oxobut-2-enamide
CID 54364217
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
(Z)-4-[4-[(4-aminophenyl)methyl]anilino]-4-oxobut-2-enoic acid
CID 18877701
(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid
CID 118736424
cobalt;(Z)-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 67574152
(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid
CID 70007709
butyl (Z)-4-oxo-5-[4-[[(Z)-4-oxopent-2-enoyl]amino]phenyl]pent-2-enoate
CID 161229544
(Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 54609782
(Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid
CID 92856125
sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride
CID 173448641

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-5-[4-[[(Z)-4-oxobut-2-enoyl]amino]phenyl]pent-2-enoic acid?
The IUPAC name of (Z)-4-oxo-5-[4-[[(Z)-4-oxobut-2-enoyl]amino]phenyl]pent-2-enoic acid (CID 157202015) is (Z)-4-oxo-5-[4-[[(Z)-4-oxobut-2-enoyl]amino]phenyl]pent-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-5-[4-[[(Z)-4-oxobut-2-enoyl]amino]phenyl]pent-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-5-[4-[[(Z)-4-oxobut-2-enoyl]amino]phenyl]pent-2-enoic acid is O=C/C=C\C(=O)Nc1ccc(CC(=O)/C=C\C(=O)O)cc1.
What is the InChIKey of (Z)-4-oxo-5-[4-[[(Z)-4-oxobut-2-enoyl]amino]phenyl]pent-2-enoic acid?
The InChIKey is SWVMUVZNTPFDRZ-QGTKBVGQSA-N. The full InChI is InChI=1S/C15H13NO5/c17-9-1-2-14(19)16-12-5-3-11(4-6-12)10-13(18)7-8-15(20)21/h1-9H,10H2,(H,16,19)(H,20,21)/b2-1-,8-7-.
What are the key properties of (Z)-4-oxo-5-[4-[[(Z)-4-oxobut-2-enoyl]amino]phenyl]pent-2-enoic acid?
(Z)-4-oxo-5-[4-[[(Z)-4-oxobut-2-enoyl]amino]phenyl]pent-2-enoic acid has a molecular weight of 287.27 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-5-[4-[[(Z)-4-oxobut-2-enoyl]amino]phenyl]pent-2-enoic acid is sourced from PubChem (CID 157202015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).