(4-methylphenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate

C23H22F2N2O2 — CID 20708965

IUPAC(4-methylphenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate
SMILESCCCCCc1cnc(-c2cc(F)c(C(=O)Oc3ccc(C)cc3)c(F)c2)nc1
InChIInChI=1S/C23H22F2N2O2/c1-3-4-5-6-16-13-26-22(27-14-16)17-11-19(24)21(20(25)12-17)23(28)29-18-9-7-15(2)8-10-18/h7-14H,3-6H2,1-2H3
InChIKeyCNFGWXZNBRHZMC-UHFFFAOYSA-N
MW396.44 g/mol
LogP5.68
Rot. Bonds7

About (4-methylphenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate

(4-methylphenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate (PubChem CID 20708965) has the molecular formula C23H22F2N2O2 and a molecular weight of 396.44 g/mol. Its IUPAC name is (4-methylphenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name(4-methylphenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate
PubChem CID20708965
Molecular FormulaC23H22F2N2O2
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name(4-methylphenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate
SMILESCCCCCc1cnc(-c2cc(F)c(C(=O)Oc3ccc(C)cc3)c(F)c2)nc1
InChIInChI=1S/C23H22F2N2O2/c1-3-4-5-6-16-13-26-22(27-14-16)17-11-19(24)21(20(25)12-17)23(28)29-18-9-7-15(2)8-10-18/h7-14H,3-6H2,1-2H3
InChIKeyCNFGWXZNBRHZMC-UHFFFAOYSA-N
XLogP5.68
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-methylphenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate
CID 20708877
[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate
CID 20708922
[4-(5-decylpyrimidin-2-yl)phenyl] 2-fluoro-4-hexoxybenzoate
CID 19992774
(3-fluoro-4-propylphenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
CID 54136465
[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate
CID 19992729
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(5-hexylpyrimidin-2-yl)benzoate
CID 19992748
(4-fluorophenyl) 2,6-difluoro-4-pentylbenzoate
CID 54542932
2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid
CID 57180367
O-[4-(5-hexylpyrimidin-2-yl)phenyl] 4-methylbenzenecarbothioate
CID 88738290
[6-(4-decoxyphenyl)-3-pyridinyl] 2,6-difluoro-4-hexylbenzoate
CID 139795123
[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenyl] pentanoate
CID 19008379
[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
CID 21246962

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate?
The IUPAC name of (4-methylphenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate (CID 20708965) is (4-methylphenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate.
What is the SMILES notation for (4-methylphenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate?
The canonical SMILES for (4-methylphenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate is CCCCCc1cnc(-c2cc(F)c(C(=O)Oc3ccc(C)cc3)c(F)c2)nc1.
What is the InChIKey of (4-methylphenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate?
The InChIKey is CNFGWXZNBRHZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O2/c1-3-4-5-6-16-13-26-22(27-14-16)17-11-19(24)21(20(25)12-17)23(28)29-18-9-7-15(2)8-10-18/h7-14H,3-6H2,1-2H3.
What are the key properties of (4-methylphenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate?
(4-methylphenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate has a molecular weight of 396.44 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 20708965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).