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

C24H16F4N2O4 — CID 67943983

IUPAC1-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 4-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluorobenzene-1,4-dicarboxylate
SMILESC=CCc1cnc(-c2ccc(OC(=O)c3ccc(C(=O)OC(=C)C(F)(F)F)cc3F)cc2)nc1
InChIInChI=1S/C24H16F4N2O4/c1-3-4-15-12-29-21(30-13-15)16-5-8-18(9-6-16)34-23(32)19-10-7-17(11-20(19)25)22(31)33-14(2)24(26,27)28/h3,5-13H,1-2,4H2
InChIKeyCVGIZXUJOGBZBB-UHFFFAOYSA-N
MW472.39 g/mol
LogP5.46
Rot. Bonds7

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

1-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 4-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluorobenzene-1,4-dicarboxylate (PubChem CID 67943983) has the molecular formula C24H16F4N2O4 and a molecular weight of 472.39 g/mol. Its IUPAC name is 1-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 4-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluorobenzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 4-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluorobenzene-1,4-dicarboxylate
PubChem CID67943983
Molecular FormulaC24H16F4N2O4
Molecular Weight472.39 g/mol
Exact Mass472.10
IUPAC Name1-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 4-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluorobenzene-1,4-dicarboxylate
SMILESC=CCc1cnc(-c2ccc(OC(=O)c3ccc(C(=O)OC(=C)C(F)(F)F)cc3F)cc2)nc1
InChIInChI=1S/C24H16F4N2O4/c1-3-4-15-12-29-21(30-13-15)16-5-8-18(9-6-16)34-23(32)19-10-7-17(11-20(19)25)22(31)33-14(2)24(26,27)28/h3,5-13H,1-2,4H2
InChIKeyCVGIZXUJOGBZBB-UHFFFAOYSA-N
XLogP5.46
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.39
LogP ≤ 55.46
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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Related Compounds

1-O-[2-fluoro-4-(5-prop-2-enoxycarbonylpyrimidin-2-yl)phenyl] 4-O-(3,3,3-trifluoroprop-1-en-2-yl) benzene-1,4-dicarboxylate
CID 67943992
[4-(5-decylpyrimidin-2-yl)phenyl] 2-fluoro-4-hexoxybenzoate
CID 19992774
(4-fluorophenyl) 4-(5-pent-4-enylpyrimidin-2-yl)benzoate
CID 54389192
(2-cyano-4-prop-2-enylphenyl) 4-(5-prop-2-enylpyrimidin-2-yl)benzoate
CID 70574828
[4-(4-ethenylphenyl)phenyl] 4-ethenyl-2-fluorobenzoate
CID 118155619
[4-(5-propyl-2-pyridinyl)phenyl] 2-fluoro-4-propylbenzoate
CID 19859398
[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate
CID 20708922
3,3,3-trifluoroprop-1-en-2-yl 4-(4-hydroxyphenyl)benzoate
CID 67745909
[4-(4-but-3-enylphenyl)phenyl] 4-but-3-enyl-3-fluorobenzoate
CID 126610402
[4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-nonoxybenzoate
CID 21247031
[2-(4-decylphenyl)pyrimidin-5-yl] 2-fluoro-4-octoxybenzoate
CID 21246945
[4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-octoxybenzoate
CID 21247180

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 4-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluorobenzene-1,4-dicarboxylate?
The IUPAC name of 1-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 4-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluorobenzene-1,4-dicarboxylate (CID 67943983) is 1-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 4-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluorobenzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 4-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluorobenzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 4-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluorobenzene-1,4-dicarboxylate is C=CCc1cnc(-c2ccc(OC(=O)c3ccc(C(=O)OC(=C)C(F)(F)F)cc3F)cc2)nc1.
What is the InChIKey of 1-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 4-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluorobenzene-1,4-dicarboxylate?
The InChIKey is CVGIZXUJOGBZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F4N2O4/c1-3-4-15-12-29-21(30-13-15)16-5-8-18(9-6-16)34-23(32)19-10-7-17(11-20(19)25)22(31)33-14(2)24(26,27)28/h3,5-13H,1-2,4H2.
What are the key properties of 1-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 4-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluorobenzene-1,4-dicarboxylate?
1-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 4-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluorobenzene-1,4-dicarboxylate has a molecular weight of 472.39 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 4-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluorobenzene-1,4-dicarboxylate is sourced from PubChem (CID 67943983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).