[3,5-difluoro-4-(trifluoromethoxy)phenyl] 5-[(E)-2-(4-propylphenyl)ethenyl]pyrimidine-2-carboxylate

C23H17F5N2O3 — CID 20717173

IUPAC[3,5-difluoro-4-(trifluoromethoxy)phenyl] 5-[(E)-2-(4-propylphenyl)ethenyl]pyrimidine-2-carboxylate
SMILESCCCc1ccc(/C=C/c2cnc(C(=O)Oc3cc(F)c(OC(F)(F)F)c(F)c3)nc2)cc1
InChIInChI=1S/C23H17F5N2O3/c1-2-3-14-4-6-15(7-5-14)8-9-16-12-29-21(30-13-16)22(31)32-17-10-18(24)20(19(25)11-17)33-23(26,27)28/h4-13H,2-3H2,1H3/b9-8+
InChIKeyYPHUKSBDGOKASN-CMDGGOBGSA-N
MW464.39 g/mol
LogP6.00
Rot. Bonds7

About [3,5-difluoro-4-(trifluoromethoxy)phenyl] 5-[(E)-2-(4-propylphenyl)ethenyl]pyrimidine-2-carboxylate

[3,5-difluoro-4-(trifluoromethoxy)phenyl] 5-[(E)-2-(4-propylphenyl)ethenyl]pyrimidine-2-carboxylate (PubChem CID 20717173) has the molecular formula C23H17F5N2O3 and a molecular weight of 464.39 g/mol. Its IUPAC name is [3,5-difluoro-4-(trifluoromethoxy)phenyl] 5-[(E)-2-(4-propylphenyl)ethenyl]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[3,5-difluoro-4-(trifluoromethoxy)phenyl] 5-[(E)-2-(4-propylphenyl)ethenyl]pyrimidine-2-carboxylate
PubChem CID20717173
Molecular FormulaC23H17F5N2O3
Molecular Weight464.39 g/mol
Exact Mass464.12
IUPAC Name[3,5-difluoro-4-(trifluoromethoxy)phenyl] 5-[(E)-2-(4-propylphenyl)ethenyl]pyrimidine-2-carboxylate
SMILESCCCc1ccc(/C=C/c2cnc(C(=O)Oc3cc(F)c(OC(F)(F)F)c(F)c3)nc2)cc1
InChIInChI=1S/C23H17F5N2O3/c1-2-3-14-4-6-15(7-5-14)8-9-16-12-29-21(30-13-16)22(31)32-17-10-18(24)20(19(25)11-17)33-23(26,27)28/h4-13H,2-3H2,1H3/b9-8+
InChIKeyYPHUKSBDGOKASN-CMDGGOBGSA-N
XLogP6.00
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.39
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-(4-butylphenyl)-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylideneamino]methanimine;N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylideneamino]-1-(4-propylphenyl)methanimine
CID 173276638
[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-propylbenzoate
CID 59247444
[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 4-propylbenzoate
CID 123772310
(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
CID 19035307
ethyl (Z)-2,2-difluoro-4-(4-propylphenyl)but-3-enoate
CID 163210304
5-ethyl-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 56617585
4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-3,5-difluoro-2-(4-propylphenyl)phenol
CID 173305724
1-propyl-4-[2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]benzene
CID 54383292
(3-fluoro-4-sulfanylphenyl) 4-propylbenzoate
CID 173376214
methyl 5-(4-propylphenyl)-2-(trifluoromethoxy)benzoate
CID 71192054
2-[3-fluoro-5-prop-2-enyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-5-propylpyrimidine
CID 139825322
[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-propylbenzoate
CID 139856461

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(trifluoromethoxy)phenyl] 5-[(E)-2-(4-propylphenyl)ethenyl]pyrimidine-2-carboxylate?
The IUPAC name of [3,5-difluoro-4-(trifluoromethoxy)phenyl] 5-[(E)-2-(4-propylphenyl)ethenyl]pyrimidine-2-carboxylate (CID 20717173) is [3,5-difluoro-4-(trifluoromethoxy)phenyl] 5-[(E)-2-(4-propylphenyl)ethenyl]pyrimidine-2-carboxylate.
What is the SMILES notation for [3,5-difluoro-4-(trifluoromethoxy)phenyl] 5-[(E)-2-(4-propylphenyl)ethenyl]pyrimidine-2-carboxylate?
The canonical SMILES for [3,5-difluoro-4-(trifluoromethoxy)phenyl] 5-[(E)-2-(4-propylphenyl)ethenyl]pyrimidine-2-carboxylate is CCCc1ccc(/C=C/c2cnc(C(=O)Oc3cc(F)c(OC(F)(F)F)c(F)c3)nc2)cc1.
What is the InChIKey of [3,5-difluoro-4-(trifluoromethoxy)phenyl] 5-[(E)-2-(4-propylphenyl)ethenyl]pyrimidine-2-carboxylate?
The InChIKey is YPHUKSBDGOKASN-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H17F5N2O3/c1-2-3-14-4-6-15(7-5-14)8-9-16-12-29-21(30-13-16)22(31)32-17-10-18(24)20(19(25)11-17)33-23(26,27)28/h4-13H,2-3H2,1H3/b9-8+.
What are the key properties of [3,5-difluoro-4-(trifluoromethoxy)phenyl] 5-[(E)-2-(4-propylphenyl)ethenyl]pyrimidine-2-carboxylate?
[3,5-difluoro-4-(trifluoromethoxy)phenyl] 5-[(E)-2-(4-propylphenyl)ethenyl]pyrimidine-2-carboxylate has a molecular weight of 464.39 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-(trifluoromethoxy)phenyl] 5-[(E)-2-(4-propylphenyl)ethenyl]pyrimidine-2-carboxylate is sourced from PubChem (CID 20717173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).