(3Z)-1-cyclopropyl-3-[hydroxy-(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,4-dione

C17H19NO6 — CID 54678867

IUPAC(3Z)-1-cyclopropyl-3-[hydroxy-(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,4-dione
SMILESCOc1cc(/C(O)=C2\C(=O)CN(C3CC3)C2=O)cc(OC)c1OC
InChIInChI=1S/C17H19NO6/c1-22-12-6-9(7-13(23-2)16(12)24-3)15(20)14-11(19)8-18(17(14)21)10-4-5-10/h6-7,10,20H,4-5,8H2,1-3H3/b15-14-
InChIKeyNVNZALFUBBPNCQ-PFONDFGASA-N
MW333.34 g/mol
LogP1.56
Rot. Bonds5

About (3Z)-1-cyclopropyl-3-[hydroxy-(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,4-dione

(3Z)-1-cyclopropyl-3-[hydroxy-(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,4-dione (PubChem CID 54678867) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is (3Z)-1-cyclopropyl-3-[hydroxy-(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name(3Z)-1-cyclopropyl-3-[hydroxy-(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,4-dione
PubChem CID54678867
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name(3Z)-1-cyclopropyl-3-[hydroxy-(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,4-dione
SMILESCOc1cc(/C(O)=C2\C(=O)CN(C3CC3)C2=O)cc(OC)c1OC
InChIInChI=1S/C17H19NO6/c1-22-12-6-9(7-13(23-2)16(12)24-3)15(20)14-11(19)8-18(17(14)21)10-4-5-10/h6-7,10,20H,4-5,8H2,1-3H3/b15-14-
InChIKeyNVNZALFUBBPNCQ-PFONDFGASA-N
XLogP1.56
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-cyclopropyl-3-[hydroxy-(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,4-dione?
The IUPAC name of (3Z)-1-cyclopropyl-3-[hydroxy-(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,4-dione (CID 54678867) is (3Z)-1-cyclopropyl-3-[hydroxy-(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,4-dione.
What is the SMILES notation for (3Z)-1-cyclopropyl-3-[hydroxy-(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,4-dione?
The canonical SMILES for (3Z)-1-cyclopropyl-3-[hydroxy-(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,4-dione is COc1cc(/C(O)=C2\C(=O)CN(C3CC3)C2=O)cc(OC)c1OC.
What is the InChIKey of (3Z)-1-cyclopropyl-3-[hydroxy-(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,4-dione?
The InChIKey is NVNZALFUBBPNCQ-PFONDFGASA-N. The full InChI is InChI=1S/C17H19NO6/c1-22-12-6-9(7-13(23-2)16(12)24-3)15(20)14-11(19)8-18(17(14)21)10-4-5-10/h6-7,10,20H,4-5,8H2,1-3H3/b15-14-.
What are the key properties of (3Z)-1-cyclopropyl-3-[hydroxy-(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,4-dione?
(3Z)-1-cyclopropyl-3-[hydroxy-(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,4-dione has a molecular weight of 333.34 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-cyclopropyl-3-[hydroxy-(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,4-dione is sourced from PubChem (CID 54678867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).