[2-fluoro-4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoate

C30H20F4N2O4 — CID 67943966

IUPAC[2-fluoro-4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoate
SMILESC=CCc1cnc(-c2ccc(OC(=O)c3ccccc3-c3ccc(C(=O)OC(=C)C(F)(F)F)cc3)c(F)c2)nc1
InChIInChI=1S/C30H20F4N2O4/c1-3-6-19-16-35-27(36-17-19)22-13-14-26(25(31)15-22)40-29(38)24-8-5-4-7-23(24)20-9-11-21(12-10-20)28(37)39-18(2)30(32,33)34/h3-5,7-17H,1-2,6H2
InChIKeyYSQXPIYQZJXENC-UHFFFAOYSA-N
MW548.49 g/mol
LogP7.13
Rot. Bonds8

About [2-fluoro-4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoate

[2-fluoro-4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoate (PubChem CID 67943966) has the molecular formula C30H20F4N2O4 and a molecular weight of 548.49 g/mol. Its IUPAC name is [2-fluoro-4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoate.

Molecular Properties

Compound Name[2-fluoro-4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoate
PubChem CID67943966
Molecular FormulaC30H20F4N2O4
Molecular Weight548.49 g/mol
Exact Mass548.14
IUPAC Name[2-fluoro-4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoate
SMILESC=CCc1cnc(-c2ccc(OC(=O)c3ccccc3-c3ccc(C(=O)OC(=C)C(F)(F)F)cc3)c(F)c2)nc1
InChIInChI=1S/C30H20F4N2O4/c1-3-6-19-16-35-27(36-17-19)22-13-14-26(25(31)15-22)40-29(38)24-8-5-4-7-23(24)20-9-11-21(12-10-20)28(37)39-18(2)30(32,33)34/h3-5,7-17H,1-2,6H2
InChIKeyYSQXPIYQZJXENC-UHFFFAOYSA-N
XLogP7.13
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoate?
The IUPAC name of [2-fluoro-4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoate (CID 67943966) is [2-fluoro-4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoate.
What is the SMILES notation for [2-fluoro-4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoate?
The canonical SMILES for [2-fluoro-4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoate is C=CCc1cnc(-c2ccc(OC(=O)c3ccccc3-c3ccc(C(=O)OC(=C)C(F)(F)F)cc3)c(F)c2)nc1.
What is the InChIKey of [2-fluoro-4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoate?
The InChIKey is YSQXPIYQZJXENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F4N2O4/c1-3-6-19-16-35-27(36-17-19)22-13-14-26(25(31)15-22)40-29(38)24-8-5-4-7-23(24)20-9-11-21(12-10-20)28(37)39-18(2)30(32,33)34/h3-5,7-17H,1-2,6H2.
What are the key properties of [2-fluoro-4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoate?
[2-fluoro-4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoate has a molecular weight of 548.49 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoate is sourced from PubChem (CID 67943966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).