[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate

C23H21F3N2O3 — CID 20708922

IUPAC[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate
SMILESCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(OC(F)F)cc3)c(F)c2)nc1
InChIInChI=1S/C23H21F3N2O3/c1-2-3-4-5-15-13-27-21(28-14-15)16-6-11-19(20(24)12-16)22(29)30-17-7-9-18(10-8-17)31-23(25)26/h6-14,23H,2-5H2,1H3
InChIKeyAYMDBJQBTJDMHV-UHFFFAOYSA-N
MW430.43 g/mol
LogP5.84
Rot. Bonds9

About [4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate

[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate (PubChem CID 20708922) has the molecular formula C23H21F3N2O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is [4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate
PubChem CID20708922
Molecular FormulaC23H21F3N2O3
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Name[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate
SMILESCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(OC(F)F)cc3)c(F)c2)nc1
InChIInChI=1S/C23H21F3N2O3/c1-2-3-4-5-15-13-27-21(28-14-15)16-6-11-19(20(24)12-16)22(29)30-17-7-9-18(10-8-17)31-23(25)26/h6-14,23H,2-5H2,1H3
InChIKeyAYMDBJQBTJDMHV-UHFFFAOYSA-N
XLogP5.84
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-decylpyrimidin-2-yl)phenyl] 2-fluoro-4-hexoxybenzoate
CID 19992774
2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid
CID 57180367
(4-methylphenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate
CID 20708965
5-decyl-2-[4-[4-(difluoromethoxy)phenyl]phenyl]pyrimidine
CID 19436440
[4-(5-butyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate
CID 19858958
[4-(5-octyl-2-pyridinyl)phenyl] 4-ethyl-2-fluorobenzoate
CID 19858939
[4-(5-ethyl-2-pyridinyl)phenyl] 2-fluoro-4-hexylbenzoate
CID 19858768
[2-(4-decylphenyl)pyrimidin-5-yl] 2-fluoro-4-octoxybenzoate
CID 21246945
[2-(4-heptylphenyl)pyrimidin-5-yl] 2-fluoro-4-nonoxybenzoate
CID 21247081
[2-(4-octylphenyl)pyrimidin-5-yl] 2-fluoro-4-hexoxybenzoate
CID 21246888
[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenyl] pentanoate
CID 19008379
(3-fluoro-4-propylphenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
CID 54136465

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate?
The IUPAC name of [4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate (CID 20708922) is [4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate.
What is the SMILES notation for [4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate?
The canonical SMILES for [4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate is CCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(OC(F)F)cc3)c(F)c2)nc1.
What is the InChIKey of [4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate?
The InChIKey is AYMDBJQBTJDMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3/c1-2-3-4-5-15-13-27-21(28-14-15)16-6-11-19(20(24)12-16)22(29)30-17-7-9-18(10-8-17)31-23(25)26/h6-14,23H,2-5H2,1H3.
What are the key properties of [4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate?
[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate has a molecular weight of 430.43 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 20708922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).