[4-(5-ethylpyrimidin-2-yl)-2-fluorophenyl] 4-(4-prop-2-enoxyphenyl)benzoate

C28H23FN2O3 — CID 14848773

IUPAC[4-(5-ethylpyrimidin-2-yl)-2-fluorophenyl] 4-(4-prop-2-enoxyphenyl)benzoate
SMILESC=CCOc1ccc(-c2ccc(C(=O)Oc3ccc(-c4ncc(CC)cn4)cc3F)cc2)cc1
InChIInChI=1S/C28H23FN2O3/c1-3-15-33-24-12-9-21(10-13-24)20-5-7-22(8-6-20)28(32)34-26-14-11-23(16-25(26)29)27-30-17-19(4-2)18-31-27/h3,5-14,16-18H,1,4,15H2,2H3
InChIKeyFBYFCPHXIGGVDK-UHFFFAOYSA-N
MW454.50 g/mol
LogP6.30
Rot. Bonds8

About [4-(5-ethylpyrimidin-2-yl)-2-fluorophenyl] 4-(4-prop-2-enoxyphenyl)benzoate

[4-(5-ethylpyrimidin-2-yl)-2-fluorophenyl] 4-(4-prop-2-enoxyphenyl)benzoate (PubChem CID 14848773) has the molecular formula C28H23FN2O3 and a molecular weight of 454.50 g/mol. Its IUPAC name is [4-(5-ethylpyrimidin-2-yl)-2-fluorophenyl] 4-(4-prop-2-enoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-(5-ethylpyrimidin-2-yl)-2-fluorophenyl] 4-(4-prop-2-enoxyphenyl)benzoate
PubChem CID14848773
Molecular FormulaC28H23FN2O3
Molecular Weight454.50 g/mol
Exact Mass454.17
IUPAC Name[4-(5-ethylpyrimidin-2-yl)-2-fluorophenyl] 4-(4-prop-2-enoxyphenyl)benzoate
SMILESC=CCOc1ccc(-c2ccc(C(=O)Oc3ccc(-c4ncc(CC)cn4)cc3F)cc2)cc1
InChIInChI=1S/C28H23FN2O3/c1-3-15-33-24-12-9-21(10-13-24)20-5-7-22(8-6-20)28(32)34-26-14-11-23(16-25(26)29)27-30-17-19(4-2)18-31-27/h3,5-14,16-18H,1,4,15H2,2H3
InChIKeyFBYFCPHXIGGVDK-UHFFFAOYSA-N
XLogP6.30
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2r)-2-Benzyl-3-[4-Propoxy-3-({[4-(Pyrimidin-2-Yl)benzoyl]amino}methyl)phenyl]propanoic Acid
CID 56929500
4-[3-(2-{3-Cyano-4-[(1-methylethyl)oxy]phenyl}-5-pyrimidinyl)-2-ethylphenyl]butanoic acid
CID 53373573
4-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-phenoxymethyl]-benzoic acid
CID 504029
Phenol, 4-(4-(dimethoxymethyl)-2-pyrimidinyl)-, 1-benzoate
CID 1491164
3-[3-[3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4-methoxy-phenyl]propoxy]benzoic acid
CID 5271420
4-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-phenylethynyl]-benzoic acid
CID 5271423
4-[2-[3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4-methoxy-phenyl]ethyl]benzoic acid
CID 5271424
[4-(4-Methoxyphenyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 15950864
(S)-2-(5-(3-((2-(4-acetylphenyl)-5-methylpyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44439713
(S)-2-(5-(3-((2-(4-ethylphenyl)-5-fluoropyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44439725
5-(4-(Pentyloxy)phenyl)-2-(4-pentylphenyl)pyrimidine
CID 36985
4-[4-(Dimethoxymethyl)-2-pyrimidinyl]phenyl 4-fluorobenzenecarboxylate
CID 1491142

Frequently Asked Questions

What is the IUPAC name of [4-(5-ethylpyrimidin-2-yl)-2-fluorophenyl] 4-(4-prop-2-enoxyphenyl)benzoate?
The IUPAC name of [4-(5-ethylpyrimidin-2-yl)-2-fluorophenyl] 4-(4-prop-2-enoxyphenyl)benzoate (CID 14848773) is [4-(5-ethylpyrimidin-2-yl)-2-fluorophenyl] 4-(4-prop-2-enoxyphenyl)benzoate.
What is the SMILES notation for [4-(5-ethylpyrimidin-2-yl)-2-fluorophenyl] 4-(4-prop-2-enoxyphenyl)benzoate?
The canonical SMILES for [4-(5-ethylpyrimidin-2-yl)-2-fluorophenyl] 4-(4-prop-2-enoxyphenyl)benzoate is C=CCOc1ccc(-c2ccc(C(=O)Oc3ccc(-c4ncc(CC)cn4)cc3F)cc2)cc1.
What is the InChIKey of [4-(5-ethylpyrimidin-2-yl)-2-fluorophenyl] 4-(4-prop-2-enoxyphenyl)benzoate?
The InChIKey is FBYFCPHXIGGVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O3/c1-3-15-33-24-12-9-21(10-13-24)20-5-7-22(8-6-20)28(32)34-26-14-11-23(16-25(26)29)27-30-17-19(4-2)18-31-27/h3,5-14,16-18H,1,4,15H2,2H3.
What are the key properties of [4-(5-ethylpyrimidin-2-yl)-2-fluorophenyl] 4-(4-prop-2-enoxyphenyl)benzoate?
[4-(5-ethylpyrimidin-2-yl)-2-fluorophenyl] 4-(4-prop-2-enoxyphenyl)benzoate has a molecular weight of 454.50 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-ethylpyrimidin-2-yl)-2-fluorophenyl] 4-(4-prop-2-enoxyphenyl)benzoate is sourced from PubChem (CID 14848773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).