3-[5-[(Z)-but-1-enyl]-2,2,4-trimethyl-6-oxo-3H-pyran-3-yl]-N-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]imidazole-4-carboxamide

C24H30FN3O3 — CID 143559408

IUPAC3-[5-[(Z)-but-1-enyl]-2,2,4-trimethyl-6-oxo-3H-pyran-3-yl]-N-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]imidazole-4-carboxamide
SMILESC=C(F)/C=C\C(=C/C)CNC(=O)c1cncn1C1C(C)=C(/C=C\CC)C(=O)OC1(C)C
InChIInChI=1S/C24H30FN3O3/c1-7-9-10-19-17(4)21(24(5,6)31-23(19)30)28-15-26-14-20(28)22(29)27-13-18(8-2)12-11-16(3)25/h8-12,14-15,21H,3,7,13H2,1-2,4-6H3,(H,27,29)/b10-9-,12-11-,18-8+
InChIKeyZTZXLNABZKRNFH-IJEQBOLFSA-N
MW427.52 g/mol
LogP4.76
Rot. Bonds8

About 3-[5-[(Z)-but-1-enyl]-2,2,4-trimethyl-6-oxo-3H-pyran-3-yl]-N-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]imidazole-4-carboxamide

3-[5-[(Z)-but-1-enyl]-2,2,4-trimethyl-6-oxo-3H-pyran-3-yl]-N-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]imidazole-4-carboxamide (PubChem CID 143559408) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is 3-[5-[(Z)-but-1-enyl]-2,2,4-trimethyl-6-oxo-3H-pyran-3-yl]-N-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-[5-[(Z)-but-1-enyl]-2,2,4-trimethyl-6-oxo-3H-pyran-3-yl]-N-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]imidazole-4-carboxamide
PubChem CID143559408
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC Name3-[5-[(Z)-but-1-enyl]-2,2,4-trimethyl-6-oxo-3H-pyran-3-yl]-N-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]imidazole-4-carboxamide
SMILESC=C(F)/C=C\C(=C/C)CNC(=O)c1cncn1C1C(C)=C(/C=C\CC)C(=O)OC1(C)C
InChIInChI=1S/C24H30FN3O3/c1-7-9-10-19-17(4)21(24(5,6)31-23(19)30)28-15-26-14-20(28)22(29)27-13-18(8-2)12-11-16(3)25/h8-12,14-15,21H,3,7,13H2,1-2,4-6H3,(H,27,29)/b10-9-,12-11-,18-8+
InChIKeyZTZXLNABZKRNFH-IJEQBOLFSA-N
XLogP4.76
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-but-1-enyl]-2,2,4-trimethyl-6-oxo-3H-pyran-3-yl]-N-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]imidazole-4-carboxamide?
The IUPAC name of 3-[5-[(Z)-but-1-enyl]-2,2,4-trimethyl-6-oxo-3H-pyran-3-yl]-N-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]imidazole-4-carboxamide (CID 143559408) is 3-[5-[(Z)-but-1-enyl]-2,2,4-trimethyl-6-oxo-3H-pyran-3-yl]-N-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-[5-[(Z)-but-1-enyl]-2,2,4-trimethyl-6-oxo-3H-pyran-3-yl]-N-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]imidazole-4-carboxamide?
The canonical SMILES for 3-[5-[(Z)-but-1-enyl]-2,2,4-trimethyl-6-oxo-3H-pyran-3-yl]-N-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]imidazole-4-carboxamide is C=C(F)/C=C\C(=C/C)CNC(=O)c1cncn1C1C(C)=C(/C=C\CC)C(=O)OC1(C)C.
What is the InChIKey of 3-[5-[(Z)-but-1-enyl]-2,2,4-trimethyl-6-oxo-3H-pyran-3-yl]-N-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]imidazole-4-carboxamide?
The InChIKey is ZTZXLNABZKRNFH-IJEQBOLFSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-7-9-10-19-17(4)21(24(5,6)31-23(19)30)28-15-26-14-20(28)22(29)27-13-18(8-2)12-11-16(3)25/h8-12,14-15,21H,3,7,13H2,1-2,4-6H3,(H,27,29)/b10-9-,12-11-,18-8+.
What are the key properties of 3-[5-[(Z)-but-1-enyl]-2,2,4-trimethyl-6-oxo-3H-pyran-3-yl]-N-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]imidazole-4-carboxamide?
3-[5-[(Z)-but-1-enyl]-2,2,4-trimethyl-6-oxo-3H-pyran-3-yl]-N-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]imidazole-4-carboxamide has a molecular weight of 427.52 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-but-1-enyl]-2,2,4-trimethyl-6-oxo-3H-pyran-3-yl]-N-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]imidazole-4-carboxamide is sourced from PubChem (CID 143559408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).