(4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate

C22H18ClF3N2O2 — CID 20708915

IUPAC(4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate
SMILESCCCCCc1cnc(-c2cc(F)c(C(=O)Oc3ccc(Cl)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C22H18ClF3N2O2/c1-2-3-4-5-13-11-27-21(28-12-13)14-8-18(25)20(19(26)9-14)22(29)30-15-6-7-16(23)17(24)10-15/h6-12H,2-5H2,1H3
InChIKeyLEODAFMPWWDKNH-UHFFFAOYSA-N
MW434.85 g/mol
LogP6.17
Rot. Bonds7

About (4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate

(4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate (PubChem CID 20708915) has the molecular formula C22H18ClF3N2O2 and a molecular weight of 434.85 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate
PubChem CID20708915
Molecular FormulaC22H18ClF3N2O2
Molecular Weight434.85 g/mol
Exact Mass434.10
IUPAC Name(4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate
SMILESCCCCCc1cnc(-c2cc(F)c(C(=O)Oc3ccc(Cl)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C22H18ClF3N2O2/c1-2-3-4-5-13-11-27-21(28-12-13)14-8-18(25)20(19(26)9-14)22(29)30-15-6-7-16(23)17(24)10-15/h6-12H,2-5H2,1H3
InChIKeyLEODAFMPWWDKNH-UHFFFAOYSA-N
XLogP6.17
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.85
LogP ≤ 56.17
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-chloro-3-fluorophenyl) 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-[(2,4-Diaminopyrimidin-5-yl)methyl]phenyl] benzoate
CID 44337557
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-Cyano-3-fluorophenyl) 4-(5-pentylpyrimidin-2-yl)cyclohexane-1-carboxylate
CID 13765523
[4-(5-Pentylpyrimidin-2-yl)phenyl] 4-(trifluoromethyl)benzoate
CID 13931874
[4-(5-Heptylpyrimidin-2-yl)phenyl] 4-(trifluoromethyl)benzoate
CID 13931876

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate?
The IUPAC name of (4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate (CID 20708915) is (4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate.
What is the SMILES notation for (4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate?
The canonical SMILES for (4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate is CCCCCc1cnc(-c2cc(F)c(C(=O)Oc3ccc(Cl)c(F)c3)c(F)c2)nc1.
What is the InChIKey of (4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate?
The InChIKey is LEODAFMPWWDKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O2/c1-2-3-4-5-13-11-27-21(28-12-13)14-8-18(25)20(19(26)9-14)22(29)30-15-6-7-16(23)17(24)10-15/h6-12H,2-5H2,1H3.
What are the key properties of (4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate?
(4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate has a molecular weight of 434.85 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluorophenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 20708915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).