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

C31H20F4N2O6 — CID 67943993

IUPAC4-O-[4-(5-prop-2-enoxycarbonylpyrimidin-2-yl)phenyl] 1-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluoro-3-phenylbenzene-1,4-dicarboxylate
SMILESC=CCOC(=O)c1cnc(-c2ccc(OC(=O)c3ccc(C(=O)OC(=C)C(F)(F)F)c(F)c3-c3ccccc3)cc2)nc1
InChIInChI=1S/C31H20F4N2O6/c1-3-15-41-28(38)21-16-36-27(37-17-21)20-9-11-22(12-10-20)43-29(39)23-13-14-24(30(40)42-18(2)31(33,34)35)26(32)25(23)19-7-5-4-6-8-19/h3-14,16-17H,1-2,15H2
InChIKeyQIUMPTQGPMUZTR-UHFFFAOYSA-N
MW592.50 g/mol
LogP6.74
Rot. Bonds9

About 4-O-[4-(5-prop-2-enoxycarbonylpyrimidin-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-enoxycarbonylpyrimidin-2-yl)phenyl] 1-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluoro-3-phenylbenzene-1,4-dicarboxylate (PubChem CID 67943993) has the molecular formula C31H20F4N2O6 and a molecular weight of 592.50 g/mol. Its IUPAC name is 4-O-[4-(5-prop-2-enoxycarbonylpyrimidin-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-enoxycarbonylpyrimidin-2-yl)phenyl] 1-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluoro-3-phenylbenzene-1,4-dicarboxylate
PubChem CID67943993
Molecular FormulaC31H20F4N2O6
Molecular Weight592.50 g/mol
Exact Mass592.13
IUPAC Name4-O-[4-(5-prop-2-enoxycarbonylpyrimidin-2-yl)phenyl] 1-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluoro-3-phenylbenzene-1,4-dicarboxylate
SMILESC=CCOC(=O)c1cnc(-c2ccc(OC(=O)c3ccc(C(=O)OC(=C)C(F)(F)F)c(F)c3-c3ccccc3)cc2)nc1
InChIInChI=1S/C31H20F4N2O6/c1-3-15-41-28(38)21-16-36-27(37-17-21)20-9-11-22(12-10-20)43-29(39)23-13-14-24(30(40)42-18(2)31(33,34)35)26(32)25(23)19-7-5-4-6-8-19/h3-14,16-17H,1-2,15H2
InChIKeyQIUMPTQGPMUZTR-UHFFFAOYSA-N
XLogP6.74
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.50
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-enoxycarbonylpyrimidin-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-enoxycarbonylpyrimidin-2-yl)phenyl] 1-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluoro-3-phenylbenzene-1,4-dicarboxylate (CID 67943993) is 4-O-[4-(5-prop-2-enoxycarbonylpyrimidin-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-enoxycarbonylpyrimidin-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-enoxycarbonylpyrimidin-2-yl)phenyl] 1-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluoro-3-phenylbenzene-1,4-dicarboxylate is C=CCOC(=O)c1cnc(-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-enoxycarbonylpyrimidin-2-yl)phenyl] 1-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluoro-3-phenylbenzene-1,4-dicarboxylate?
The InChIKey is QIUMPTQGPMUZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F4N2O6/c1-3-15-41-28(38)21-16-36-27(37-17-21)20-9-11-22(12-10-20)43-29(39)23-13-14-24(30(40)42-18(2)31(33,34)35)26(32)25(23)19-7-5-4-6-8-19/h3-14,16-17H,1-2,15H2.
What are the key properties of 4-O-[4-(5-prop-2-enoxycarbonylpyrimidin-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-enoxycarbonylpyrimidin-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 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 4-O-[4-(5-prop-2-enoxycarbonylpyrimidin-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 67943993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).