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

C25H16F4N2O6 — CID 67943992

IUPAC1-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
SMILESC=CCOC(=O)c1cnc(-c2ccc(OC(=O)c3ccc(C(=O)OC(=C)C(F)(F)F)cc3)c(F)c2)nc1
InChIInChI=1S/C25H16F4N2O6/c1-3-10-35-22(32)18-12-30-21(31-13-18)17-8-9-20(19(26)11-17)37-24(34)16-6-4-15(5-7-16)23(33)36-14(2)25(27,28)29/h3-9,11-13H,1-2,10H2
InChIKeyWUXFWUAXGNIIBZ-UHFFFAOYSA-N
MW516.40 g/mol
LogP5.08
Rot. Bonds8

About 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

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 (PubChem CID 67943992) has the molecular formula C25H16F4N2O6 and a molecular weight of 516.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID67943992
Molecular FormulaC25H16F4N2O6
Molecular Weight516.40 g/mol
Exact Mass516.09
IUPAC Name1-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
SMILESC=CCOC(=O)c1cnc(-c2ccc(OC(=O)c3ccc(C(=O)OC(=C)C(F)(F)F)cc3)c(F)c2)nc1
InChIInChI=1S/C25H16F4N2O6/c1-3-10-35-22(32)18-12-30-21(31-13-18)17-8-9-20(19(26)11-17)37-24(34)16-6-4-15(5-7-16)23(33)36-14(2)25(27,28)29/h3-9,11-13H,1-2,10H2
InChIKeyWUXFWUAXGNIIBZ-UHFFFAOYSA-N
XLogP5.08
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.40
LogP ≤ 55.08
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'}

Analyze 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 with MolForge

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Related Compounds

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
3,3,3-trifluoroprop-1-en-2-yl 4-(4-hydroxyphenyl)benzoate
CID 67745909
4-prop-2-enoxycarbonylbenzoic acid
CID 18349855
prop-2-enyl 4-(4-bromophenyl)benzoate
CID 67763944
[2-fluoro-4-(4-fluorophenyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 59360270
(4-decyl-2-fluorophenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
CID 54177207
(2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate
CID 54128487
(4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate
CID 54063656
(2-cyano-4-prop-2-enylphenyl) 4-(5-prop-2-enylpyrimidin-2-yl)benzoate
CID 70574828
prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate
CID 118619511
[2-fluoro-4-(4-fluorophenyl)phenyl] 4-methoxybenzoate
CID 89057008
(2-fluoro-4-propylphenyl) 4-(5-propyl-2-pyridinyl)benzoate
CID 54381935

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)c1cnc(-c2ccc(OC(=O)c3ccc(C(=O)OC(=C)C(F)(F)F)cc3)c(F)c2)nc1.
What is the InChIKey of 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?
The InChIKey is WUXFWUAXGNIIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N2O6/c1-3-10-35-22(32)18-12-30-21(31-13-18)17-8-9-20(19(26)11-17)37-24(34)16-6-4-15(5-7-16)23(33)36-14(2)25(27,28)29/h3-9,11-13H,1-2,10H2.
What are the key properties of 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?
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 has a molecular weight of 516.40 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67943992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).