ethyl 4-[2-(4-chlorophenyl)-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate

C23H18ClF3N2O3 — CID 129051934

IUPACethyl 4-[2-(4-chlorophenyl)-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate
SMILESC=CCc1c(Oc2ccc(C(=O)OCC)cc2)nc(-c2ccc(Cl)cc2)nc1C(F)(F)F
InChIInChI=1S/C23H18ClF3N2O3/c1-3-5-18-19(23(25,26)27)28-20(14-6-10-16(24)11-7-14)29-21(18)32-17-12-8-15(9-13-17)22(30)31-4-2/h3,6-13H,1,4-5H2,2H3
InChIKeyXEQSLDDFPMJNAM-UHFFFAOYSA-N
MW462.86 g/mol
LogP6.51
Rot. Bonds7

About ethyl 4-[2-(4-chlorophenyl)-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate

ethyl 4-[2-(4-chlorophenyl)-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate (PubChem CID 129051934) has the molecular formula C23H18ClF3N2O3 and a molecular weight of 462.86 g/mol. Its IUPAC name is ethyl 4-[2-(4-chlorophenyl)-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-chlorophenyl)-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate
PubChem CID129051934
Molecular FormulaC23H18ClF3N2O3
Molecular Weight462.86 g/mol
Exact Mass462.10
IUPAC Nameethyl 4-[2-(4-chlorophenyl)-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate
SMILESC=CCc1c(Oc2ccc(C(=O)OCC)cc2)nc(-c2ccc(Cl)cc2)nc1C(F)(F)F
InChIInChI=1S/C23H18ClF3N2O3/c1-3-5-18-19(23(25,26)27)28-20(14-6-10-16(24)11-7-14)29-21(18)32-17-12-8-15(9-13-17)22(30)31-4-2/h3,6-13H,1,4-5H2,2H3
InChIKeyXEQSLDDFPMJNAM-UHFFFAOYSA-N
XLogP6.51
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.86
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-(2-chloro-6-methylpyrimidin-4-yloxy)benzoate
CID 1929655
4-[(2,6-Diphenyl-4-pyrimidinyl)oxy]benzaldehyde
CID 1082031
US10946019, Example 42
CID 129051969
Methyl 4-((2-(benzylamino)-6-methylpyrimidin-4-yl)oxy)benzoate
CID 659862
methyl (E)-2-[2-[[2-(4-chloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 71655073
2,6-Dimethyl-4-pyrimidinyl 2-chloro-4,5-difluorobenzenecarboxylate
CID 1478947
1-[4-(2,6-Diphenyl-pyrimidin-4-yloxy)-phenyl]-ethanone
CID 2058807
Methyl 4-[(4-methyl-6-phenoxypyrimidin-2-yl)oxy]benzoate
CID 3237582
methyl (E)-2-[2-[[2-(4-chloroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 71654851
methyl (E)-2-[2-[[2-(4-chloro-2-fluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 71654920
US10946019, Example 43
CID 95917859
US10946019, Example 44
CID 95918125

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-chlorophenyl)-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate?
The IUPAC name of ethyl 4-[2-(4-chlorophenyl)-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate (CID 129051934) is ethyl 4-[2-(4-chlorophenyl)-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate.
What is the SMILES notation for ethyl 4-[2-(4-chlorophenyl)-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate?
The canonical SMILES for ethyl 4-[2-(4-chlorophenyl)-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate is C=CCc1c(Oc2ccc(C(=O)OCC)cc2)nc(-c2ccc(Cl)cc2)nc1C(F)(F)F.
What is the InChIKey of ethyl 4-[2-(4-chlorophenyl)-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate?
The InChIKey is XEQSLDDFPMJNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N2O3/c1-3-5-18-19(23(25,26)27)28-20(14-6-10-16(24)11-7-14)29-21(18)32-17-12-8-15(9-13-17)22(30)31-4-2/h3,6-13H,1,4-5H2,2H3.
What are the key properties of ethyl 4-[2-(4-chlorophenyl)-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate?
ethyl 4-[2-(4-chlorophenyl)-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate has a molecular weight of 462.86 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-chlorophenyl)-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate is sourced from PubChem (CID 129051934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).