prop-2-enyl 2-[3-fluoro-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoyl]oxyphenyl]pyrimidine-5-carboxylate

C31H20F4N2O6 — CID 67943991

About prop-2-enyl 2-[3-fluoro-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoyl]oxyphenyl]pyrimidine-5-carboxylate

prop-2-enyl 2-[3-fluoro-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoyl]oxyphenyl]pyrimidine-5-carboxylate (PubChem CID 67943991) has the molecular formula C31H20F4N2O6 and a molecular weight of 592.50 g/mol. Its IUPAC name is prop-2-enyl 2-[3-fluoro-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoyl]oxyphenyl]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[3-fluoro-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoyl]oxyphenyl]pyrimidine-5-carboxylate
• PubChem CID: 67943991
• Molecular Formula: C31H20F4N2O6
• Molecular Weight: 592.50 g/mol
• Exact Mass: 592.13
• IUPAC Name: prop-2-enyl 2-[3-fluoro-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoyl]oxyphenyl]pyrimidine-5-carboxylate
• SMILES: C=CCOC(=O)c1cnc(-c2ccc(OC(=O)c3ccccc3-c3ccc(C(=O)OC(=C)C(F)(F)F)cc3)c(F)c2)nc1
• InChI: InChI=1S/C31H20F4N2O6/c1-3-14-41-28(38)22-16-36-27(37-17-22)21-12-13-26(25(32)15-21)43-30(40)24-7-5-4-6-23(24)19-8-10-20(11-9-19)29(39)42-18(2)31(33,34)35/h3-13,15-17H,1-2,14H2
• InChIKey: LKWDFANSNFYBHV-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 104.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.50
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[3-fluoro-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoyl]oxyphenyl]pyrimidine-5-carboxylate?

The IUPAC name of prop-2-enyl 2-[3-fluoro-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoyl]oxyphenyl]pyrimidine-5-carboxylate (CID 67943991) is prop-2-enyl 2-[3-fluoro-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoyl]oxyphenyl]pyrimidine-5-carboxylate.

What is the SMILES notation for prop-2-enyl 2-[3-fluoro-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoyl]oxyphenyl]pyrimidine-5-carboxylate?

The canonical SMILES for prop-2-enyl 2-[3-fluoro-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoyl]oxyphenyl]pyrimidine-5-carboxylate is C=CCOC(=O)c1cnc(-c2ccc(OC(=O)c3ccccc3-c3ccc(C(=O)OC(=C)C(F)(F)F)cc3)c(F)c2)nc1.

What is the InChIKey of prop-2-enyl 2-[3-fluoro-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoyl]oxyphenyl]pyrimidine-5-carboxylate?

The InChIKey is LKWDFANSNFYBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F4N2O6/c1-3-14-41-28(38)22-16-36-27(37-17-22)21-12-13-26(25(32)15-21)43-30(40)24-7-5-4-6-23(24)19-8-10-20(11-9-19)29(39)42-18(2)31(33,34)35/h3-13,15-17H,1-2,14H2.

What are the key properties of prop-2-enyl 2-[3-fluoro-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoyl]oxyphenyl]pyrimidine-5-carboxylate?

prop-2-enyl 2-[3-fluoro-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoyl]oxyphenyl]pyrimidine-5-carboxylate has a molecular weight of 592.50 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[3-fluoro-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoyl]oxyphenyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 67943991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).