(4-chlorophenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate

C21H17ClF2N2O2 — CID 20708919

IUPAC(4-chlorophenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate
SMILESCCCCc1cnc(-c2cc(F)c(C(=O)Oc3ccc(Cl)cc3)c(F)c2)nc1
InChIInChI=1S/C21H17ClF2N2O2/c1-2-3-4-13-11-25-20(26-12-13)14-9-17(23)19(18(24)10-14)21(27)28-16-7-5-15(22)6-8-16/h5-12H,2-4H2,1H3
InChIKeyWHYNLKMIZUWUSJ-UHFFFAOYSA-N
MW402.83 g/mol
LogP5.64
Rot. Bonds6

About (4-chlorophenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate

(4-chlorophenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate (PubChem CID 20708919) has the molecular formula C21H17ClF2N2O2 and a molecular weight of 402.83 g/mol. Its IUPAC name is (4-chlorophenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate.

Molecular Properties

Compound Name(4-chlorophenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate
PubChem CID20708919
Molecular FormulaC21H17ClF2N2O2
Molecular Weight402.83 g/mol
Exact Mass402.09
IUPAC Name(4-chlorophenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate
SMILESCCCCc1cnc(-c2cc(F)c(C(=O)Oc3ccc(Cl)cc3)c(F)c2)nc1
InChIInChI=1S/C21H17ClF2N2O2/c1-2-3-4-13-11-25-20(26-12-13)14-9-17(23)19(18(24)10-14)21(27)28-16-7-5-15(22)6-8-16/h5-12H,2-4H2,1H3
InChIKeyWHYNLKMIZUWUSJ-UHFFFAOYSA-N
XLogP5.64
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.83
LogP ≤ 55.64
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

2-(4-Butoxy-phenyl)-pyrimidine-5-carboxylic acid 3-chloro-4-fluoro-phenyl ester
CID 13907412
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
(4-Cyano-3-fluorophenyl) 4-(5-heptylpyrimidin-2-yl)benzoate
CID 13765520
[4-(5-Pentylpyrimidin-2-yl)phenyl] 4-(trifluoromethyl)benzoate
CID 13931874
[4-(5-Heptylpyrimidin-2-yl)phenyl] 4-(trifluoromethyl)benzoate
CID 13931876
[4-(5-Octylpyrimidin-2-yl)phenyl] 4-(trifluoromethyl)benzoate
CID 13931877
(4-Cyano-3-fluorophenyl) 4-(5-ethylpyrimidin-2-yl)benzoate
CID 14273474

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate?
The IUPAC name of (4-chlorophenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate (CID 20708919) is (4-chlorophenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate.
What is the SMILES notation for (4-chlorophenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate?
The canonical SMILES for (4-chlorophenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate is CCCCc1cnc(-c2cc(F)c(C(=O)Oc3ccc(Cl)cc3)c(F)c2)nc1.
What is the InChIKey of (4-chlorophenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate?
The InChIKey is WHYNLKMIZUWUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N2O2/c1-2-3-4-13-11-25-20(26-12-13)14-9-17(23)19(18(24)10-14)21(27)28-16-7-5-15(22)6-8-16/h5-12H,2-4H2,1H3.
What are the key properties of (4-chlorophenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate?
(4-chlorophenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate has a molecular weight of 402.83 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 4-(5-butylpyrimidin-2-yl)-2,6-difluorobenzoate is sourced from PubChem (CID 20708919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).