[4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-nonoxybenzoate

C29H35FN2O3 — CID 21247031

IUPAC[4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ncc(CCC)cn3)cc2)cc1F
InChIInChI=1S/C29H35FN2O3/c1-3-5-6-7-8-9-10-18-34-27-17-14-24(19-26(27)30)29(33)35-25-15-12-23(13-16-25)28-31-20-22(11-4-2)21-32-28/h12-17,19-21H,3-11,18H2,1-2H3
InChIKeyMXMNRJRMXLGZMA-UHFFFAOYSA-N
MW478.61 g/mol
LogP7.58
Rot. Bonds14

About [4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-nonoxybenzoate

[4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-nonoxybenzoate (PubChem CID 21247031) has the molecular formula C29H35FN2O3 and a molecular weight of 478.61 g/mol. Its IUPAC name is [4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-nonoxybenzoate.

Molecular Properties

Compound Name[4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-nonoxybenzoate
PubChem CID21247031
Molecular FormulaC29H35FN2O3
Molecular Weight478.61 g/mol
Exact Mass478.26
IUPAC Name[4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ncc(CCC)cn3)cc2)cc1F
InChIInChI=1S/C29H35FN2O3/c1-3-5-6-7-8-9-10-18-34-27-17-14-24(19-26(27)30)29(33)35-25-15-12-23(13-16-25)28-31-20-22(11-4-2)21-32-28/h12-17,19-21H,3-11,18H2,1-2H3
InChIKeyMXMNRJRMXLGZMA-UHFFFAOYSA-N
XLogP7.58
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 57.58
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-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-octoxybenzoate
CID 21247180
[4-(5-propylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate
CID 21246738
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
[4-(5-octylpyrimidin-2-yl)phenyl] 3-chloro-4-nonoxybenzoate
CID 21246689
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-bromo-4-hexoxybenzoate
CID 21246931
[4-(5-octylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate
CID 21246999
[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-heptoxybenzoate
CID 21246853
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
(4-butylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386435
[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate
CID 19992729
(4-methylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386436
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(5-hexylpyrimidin-2-yl)benzoate
CID 19992748

Frequently Asked Questions

What is the IUPAC name of [4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-nonoxybenzoate?
The IUPAC name of [4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-nonoxybenzoate (CID 21247031) is [4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-nonoxybenzoate.
What is the SMILES notation for [4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-nonoxybenzoate?
The canonical SMILES for [4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-nonoxybenzoate is CCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ncc(CCC)cn3)cc2)cc1F.
What is the InChIKey of [4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-nonoxybenzoate?
The InChIKey is MXMNRJRMXLGZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O3/c1-3-5-6-7-8-9-10-18-34-27-17-14-24(19-26(27)30)29(33)35-25-15-12-23(13-16-25)28-31-20-22(11-4-2)21-32-28/h12-17,19-21H,3-11,18H2,1-2H3.
What are the key properties of [4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-nonoxybenzoate?
[4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-nonoxybenzoate has a molecular weight of 478.61 g/mol, XLogP of 7.58, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-nonoxybenzoate is sourced from PubChem (CID 21247031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).