4-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 1-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluoro-3-phenylbenzene-1,4-dicarboxylate

C30H20F4N2O4 — CID 67943967

IUPAC4-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 1-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluoro-3-phenylbenzene-1,4-dicarboxylate
SMILESC=CCc1cnc(-c2ccc(OC(=O)c3ccc(C(=O)OC(=C)C(F)(F)F)c(F)c3-c3ccccc3)cc2)nc1
InChIInChI=1S/C30H20F4N2O4/c1-3-7-19-16-35-27(36-17-19)21-10-12-22(13-11-21)40-28(37)23-14-15-24(29(38)39-18(2)30(32,33)34)26(31)25(23)20-8-5-4-6-9-20/h3-6,8-17H,1-2,7H2
InChIKeyGLKNHKHDKOTTPX-UHFFFAOYSA-N
MW548.49 g/mol
LogP7.13
Rot. Bonds8

About 4-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 1-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluoro-3-phenylbenzene-1,4-dicarboxylate

4-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 1-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluoro-3-phenylbenzene-1,4-dicarboxylate (PubChem CID 67943967) has the molecular formula C30H20F4N2O4 and a molecular weight of 548.49 g/mol. Its IUPAC name is 4-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 1-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluoro-3-phenylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 1-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluoro-3-phenylbenzene-1,4-dicarboxylate
PubChem CID67943967
Molecular FormulaC30H20F4N2O4
Molecular Weight548.49 g/mol
Exact Mass548.14
IUPAC Name4-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 1-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluoro-3-phenylbenzene-1,4-dicarboxylate
SMILESC=CCc1cnc(-c2ccc(OC(=O)c3ccc(C(=O)OC(=C)C(F)(F)F)c(F)c3-c3ccccc3)cc2)nc1
InChIInChI=1S/C30H20F4N2O4/c1-3-7-19-16-35-27(36-17-19)21-10-12-22(13-11-21)40-28(37)23-14-15-24(29(38)39-18(2)30(32,33)34)26(31)25(23)20-8-5-4-6-9-20/h3-6,8-17H,1-2,7H2
InChIKeyGLKNHKHDKOTTPX-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 4-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 1-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluoro-3-phenylbenzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 1-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluoro-3-phenylbenzene-1,4-dicarboxylate (CID 67943967) is 4-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 1-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluoro-3-phenylbenzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 1-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluoro-3-phenylbenzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 1-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluoro-3-phenylbenzene-1,4-dicarboxylate is C=CCc1cnc(-c2ccc(OC(=O)c3ccc(C(=O)OC(=C)C(F)(F)F)c(F)c3-c3ccccc3)cc2)nc1.
What is the InChIKey of 4-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 1-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluoro-3-phenylbenzene-1,4-dicarboxylate?
The InChIKey is GLKNHKHDKOTTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F4N2O4/c1-3-7-19-16-35-27(36-17-19)21-10-12-22(13-11-21)40-28(37)23-14-15-24(29(38)39-18(2)30(32,33)34)26(31)25(23)20-8-5-4-6-9-20/h3-6,8-17H,1-2,7H2.
What are the key properties of 4-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 1-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluoro-3-phenylbenzene-1,4-dicarboxylate?
4-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 1-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluoro-3-phenylbenzene-1,4-dicarboxylate 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 4-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 1-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluoro-3-phenylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 67943967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).