(4-chlorophenyl) 2-fluoro-4-[2-fluoro-4-(5-propylpyrimidin-2-yl)phenyl]benzoate

C26H19ClF2N2O2 — CID 20708918

IUPAC(4-chlorophenyl) 2-fluoro-4-[2-fluoro-4-(5-propylpyrimidin-2-yl)phenyl]benzoate
SMILESCCCc1cnc(-c2ccc(-c3ccc(C(=O)Oc4ccc(Cl)cc4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C26H19ClF2N2O2/c1-2-3-16-14-30-25(31-15-16)18-5-10-21(23(28)13-18)17-4-11-22(24(29)12-17)26(32)33-20-8-6-19(27)7-9-20/h4-15H,2-3H2,1H3
InChIKeyZVPADSJXIWYVTK-UHFFFAOYSA-N
MW464.90 g/mol
LogP6.91
Rot. Bonds6

About (4-chlorophenyl) 2-fluoro-4-[2-fluoro-4-(5-propylpyrimidin-2-yl)phenyl]benzoate

(4-chlorophenyl) 2-fluoro-4-[2-fluoro-4-(5-propylpyrimidin-2-yl)phenyl]benzoate (PubChem CID 20708918) has the molecular formula C26H19ClF2N2O2 and a molecular weight of 464.90 g/mol. Its IUPAC name is (4-chlorophenyl) 2-fluoro-4-[2-fluoro-4-(5-propylpyrimidin-2-yl)phenyl]benzoate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-fluoro-4-[2-fluoro-4-(5-propylpyrimidin-2-yl)phenyl]benzoate
PubChem CID20708918
Molecular FormulaC26H19ClF2N2O2
Molecular Weight464.90 g/mol
Exact Mass464.11
IUPAC Name(4-chlorophenyl) 2-fluoro-4-[2-fluoro-4-(5-propylpyrimidin-2-yl)phenyl]benzoate
SMILESCCCc1cnc(-c2ccc(-c3ccc(C(=O)Oc4ccc(Cl)cc4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C26H19ClF2N2O2/c1-2-3-16-14-30-25(31-15-16)18-5-10-21(23(28)13-18)17-4-11-22(24(29)12-17)26(32)33-20-8-6-19(27)7-9-20/h4-15H,2-3H2,1H3
InChIKeyZVPADSJXIWYVTK-UHFFFAOYSA-N
XLogP6.91
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.90
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-({[4''-(2-Aminopyrimidin-5-yl)-3''-fluorobiphenyl-2-yl]oxy}methyl)benzoic acid
CID 90319637
(4-Chlorophenyl)-[2-[(2,5-difluorophenyl)methylamino]-5-(4-ethoxyphenyl)-3-pyridinyl]methanone
CID 72711806
4-Trifluoromethyl-benzoic acid 4-(5-hexyl-pyrimidin-2-yl)-phenyl ester
CID 13931875
2-Fluoro-4-(5-hexyl-pyrimidin-2-yl)-benzoic acid 4-(2-ethoxy-ethyl)-2,3-difluoro-phenyl ester
CID 14495709
2-(4-Propyl-phenyl)-pyrimidine-5-carboxylic acid 4-fluoro-phenyl ester
CID 14765883
p-(5-Nonylpyrimidin-2-yl)-phenyl p-(trifluoromethyl)-benzoate
CID 19021184
2,3-Difluoro-4-propyl-benzoic acid 4-(5-heptyl-pyrimidin-2-yl)-phenyl ester
CID 19103780
4-(5-Dodecylpyrimidin-2-yl)phenyl 4-fluorobenzoate
CID 15332710
N-(5-fluoropyrimidin-2-yl)-4-(4-methyl-2-oxo-2hchromen-7-yl)benzamide
CID 154700855
4-[4-(4-Methoxyphenyl)-2-pyrimidinyl]phenyl 4-fluorobenzenecarboxylate
CID 2767843
(4-Cyano-3-fluorophenyl) 4-(5-heptylpyrimidin-2-yl)benzoate
CID 13765520
[4-(5-Pentylpyrimidin-2-yl)phenyl] 4-(trifluoromethyl)benzoate
CID 13931874

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-fluoro-4-[2-fluoro-4-(5-propylpyrimidin-2-yl)phenyl]benzoate?
The IUPAC name of (4-chlorophenyl) 2-fluoro-4-[2-fluoro-4-(5-propylpyrimidin-2-yl)phenyl]benzoate (CID 20708918) is (4-chlorophenyl) 2-fluoro-4-[2-fluoro-4-(5-propylpyrimidin-2-yl)phenyl]benzoate.
What is the SMILES notation for (4-chlorophenyl) 2-fluoro-4-[2-fluoro-4-(5-propylpyrimidin-2-yl)phenyl]benzoate?
The canonical SMILES for (4-chlorophenyl) 2-fluoro-4-[2-fluoro-4-(5-propylpyrimidin-2-yl)phenyl]benzoate is CCCc1cnc(-c2ccc(-c3ccc(C(=O)Oc4ccc(Cl)cc4)c(F)c3)c(F)c2)nc1.
What is the InChIKey of (4-chlorophenyl) 2-fluoro-4-[2-fluoro-4-(5-propylpyrimidin-2-yl)phenyl]benzoate?
The InChIKey is ZVPADSJXIWYVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF2N2O2/c1-2-3-16-14-30-25(31-15-16)18-5-10-21(23(28)13-18)17-4-11-22(24(29)12-17)26(32)33-20-8-6-19(27)7-9-20/h4-15H,2-3H2,1H3.
What are the key properties of (4-chlorophenyl) 2-fluoro-4-[2-fluoro-4-(5-propylpyrimidin-2-yl)phenyl]benzoate?
(4-chlorophenyl) 2-fluoro-4-[2-fluoro-4-(5-propylpyrimidin-2-yl)phenyl]benzoate has a molecular weight of 464.90 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2-fluoro-4-[2-fluoro-4-(5-propylpyrimidin-2-yl)phenyl]benzoate is sourced from PubChem (CID 20708918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).