(Z)-4-[4-[(E,1E)-1-(4-acetyl-6-ethyl-1-methylpyrimidin-2-ylidene)but-2-en-2-yl]-3-fluoro-2-methylphenyl]-2-methylidenebut-3-enoic acid

C25H27FN2O3 — CID 166805180

About (Z)-4-[4-[(E,1E)-1-(4-acetyl-6-ethyl-1-methylpyrimidin-2-ylidene)but-2-en-2-yl]-3-fluoro-2-methylphenyl]-2-methylidenebut-3-enoic acid

(Z)-4-[4-[(E,1E)-1-(4-acetyl-6-ethyl-1-methylpyrimidin-2-ylidene)but-2-en-2-yl]-3-fluoro-2-methylphenyl]-2-methylidenebut-3-enoic acid (PubChem CID 166805180) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is (Z)-4-[4-[(E,1E)-1-(4-acetyl-6-ethyl-1-methylpyrimidin-2-ylidene)but-2-en-2-yl]-3-fluoro-2-methylphenyl]-2-methylidenebut-3-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[4-[(E,1E)-1-(4-acetyl-6-ethyl-1-methylpyrimidin-2-ylidene)but-2-en-2-yl]-3-fluoro-2-methylphenyl]-2-methylidenebut-3-enoic acid
• PubChem CID: 166805180
• Molecular Formula: C25H27FN2O3
• Molecular Weight: 422.50 g/mol
• Exact Mass: 422.20
• IUPAC Name: (Z)-4-[4-[(E,1E)-1-(4-acetyl-6-ethyl-1-methylpyrimidin-2-ylidene)but-2-en-2-yl]-3-fluoro-2-methylphenyl]-2-methylidenebut-3-enoic acid
• SMILES: C=C(/C=C\c1ccc(C(=C/C)/C=C2/N=C(C(C)=O)C=C(CC)N2C)c(F)c1C)C(=O)O
• InChI: InChI=1S/C25H27FN2O3/c1-7-18(13-23-27-22(17(5)29)14-20(8-2)28(23)6)21-12-11-19(16(4)24(21)26)10-9-15(3)25(30)31/h7,9-14H,3,8H2,1-2,4-6H3,(H,30,31)/b10-9-,18-7+,23-13-
• InChIKey: ILLXGDCEMSANAN-NCSRTPBMSA-N
• XLogP: 5.30
• TPSA: 69.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.50
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[(E,1E)-1-(4-acetyl-6-ethyl-1-methylpyrimidin-2-ylidene)but-2-en-2-yl]-3-fluoro-2-methylphenyl]-2-methylidenebut-3-enoic acid?

The IUPAC name of (Z)-4-[4-[(E,1E)-1-(4-acetyl-6-ethyl-1-methylpyrimidin-2-ylidene)but-2-en-2-yl]-3-fluoro-2-methylphenyl]-2-methylidenebut-3-enoic acid (CID 166805180) is (Z)-4-[4-[(E,1E)-1-(4-acetyl-6-ethyl-1-methylpyrimidin-2-ylidene)but-2-en-2-yl]-3-fluoro-2-methylphenyl]-2-methylidenebut-3-enoic acid.

What is the SMILES notation for (Z)-4-[4-[(E,1E)-1-(4-acetyl-6-ethyl-1-methylpyrimidin-2-ylidene)but-2-en-2-yl]-3-fluoro-2-methylphenyl]-2-methylidenebut-3-enoic acid?

The canonical SMILES for (Z)-4-[4-[(E,1E)-1-(4-acetyl-6-ethyl-1-methylpyrimidin-2-ylidene)but-2-en-2-yl]-3-fluoro-2-methylphenyl]-2-methylidenebut-3-enoic acid is C=C(/C=C\c1ccc(C(=C/C)/C=C2/N=C(C(C)=O)C=C(CC)N2C)c(F)c1C)C(=O)O.

What is the InChIKey of (Z)-4-[4-[(E,1E)-1-(4-acetyl-6-ethyl-1-methylpyrimidin-2-ylidene)but-2-en-2-yl]-3-fluoro-2-methylphenyl]-2-methylidenebut-3-enoic acid?

The InChIKey is ILLXGDCEMSANAN-NCSRTPBMSA-N. The full InChI is InChI=1S/C25H27FN2O3/c1-7-18(13-23-27-22(17(5)29)14-20(8-2)28(23)6)21-12-11-19(16(4)24(21)26)10-9-15(3)25(30)31/h7,9-14H,3,8H2,1-2,4-6H3,(H,30,31)/b10-9-,18-7+,23-13-.

What are the key properties of (Z)-4-[4-[(E,1E)-1-(4-acetyl-6-ethyl-1-methylpyrimidin-2-ylidene)but-2-en-2-yl]-3-fluoro-2-methylphenyl]-2-methylidenebut-3-enoic acid?

(Z)-4-[4-[(E,1E)-1-(4-acetyl-6-ethyl-1-methylpyrimidin-2-ylidene)but-2-en-2-yl]-3-fluoro-2-methylphenyl]-2-methylidenebut-3-enoic acid has a molecular weight of 422.50 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[4-[(E,1E)-1-(4-acetyl-6-ethyl-1-methylpyrimidin-2-ylidene)but-2-en-2-yl]-3-fluoro-2-methylphenyl]-2-methylidenebut-3-enoic acid is sourced from PubChem (CID 166805180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).