(Z)-4-(1-benzylpyrrol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid

C15H13NO4 — CID 45481567

IUPAC(Z)-4-(1-benzylpyrrol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1ccn(Cc2ccccc2)c1
InChIInChI=1S/C15H13NO4/c17-13(8-14(18)15(19)20)12-6-7-16(10-12)9-11-4-2-1-3-5-11/h1-8,10,17H,9H2,(H,19,20)/b13-8-
InChIKeyRERIBQJRFABRSO-JYRVWZFOSA-N
MW271.27 g/mol
LogP2.09
Rot. Bonds5

About (Z)-4-(1-benzylpyrrol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-(1-benzylpyrrol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 45481567) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is (Z)-4-(1-benzylpyrrol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-(1-benzylpyrrol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID45481567
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name(Z)-4-(1-benzylpyrrol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1ccn(Cc2ccccc2)c1
InChIInChI=1S/C15H13NO4/c17-13(8-14(18)15(19)20)12-6-7-16(10-12)9-11-4-2-1-3-5-11/h1-8,10,17H,9H2,(H,19,20)/b13-8-
InChIKeyRERIBQJRFABRSO-JYRVWZFOSA-N
XLogP2.09
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1-benzylpyrrol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-(1-benzylpyrrol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid (CID 45481567) is (Z)-4-(1-benzylpyrrol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-(1-benzylpyrrol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-(1-benzylpyrrol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1ccn(Cc2ccccc2)c1.
What is the InChIKey of (Z)-4-(1-benzylpyrrol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is RERIBQJRFABRSO-JYRVWZFOSA-N. The full InChI is InChI=1S/C15H13NO4/c17-13(8-14(18)15(19)20)12-6-7-16(10-12)9-11-4-2-1-3-5-11/h1-8,10,17H,9H2,(H,19,20)/b13-8-.
What are the key properties of (Z)-4-(1-benzylpyrrol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-(1-benzylpyrrol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 271.27 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1-benzylpyrrol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 45481567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).