[2-(4-heptylphenyl)pyrimidin-5-yl] 2-fluoro-4-nonoxybenzoate

C33H43FN2O3 — CID 21247081

IUPAC[2-(4-heptylphenyl)pyrimidin-5-yl] 2-fluoro-4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)Oc2cnc(-c3ccc(CCCCCCC)cc3)nc2)c(F)c1
InChIInChI=1S/C33H43FN2O3/c1-3-5-7-9-10-12-14-22-38-28-20-21-30(31(34)23-28)33(37)39-29-24-35-32(36-25-29)27-18-16-26(17-19-27)15-13-11-8-6-4-2/h16-21,23-25H,3-15,22H2,1-2H3
InChIKeyDHCGKJVWGSGWEB-UHFFFAOYSA-N
MW534.72 g/mol
LogP9.14
Rot. Bonds18

About [2-(4-heptylphenyl)pyrimidin-5-yl] 2-fluoro-4-nonoxybenzoate

[2-(4-heptylphenyl)pyrimidin-5-yl] 2-fluoro-4-nonoxybenzoate (PubChem CID 21247081) has the molecular formula C33H43FN2O3 and a molecular weight of 534.72 g/mol. Its IUPAC name is [2-(4-heptylphenyl)pyrimidin-5-yl] 2-fluoro-4-nonoxybenzoate.

Molecular Properties

Compound Name[2-(4-heptylphenyl)pyrimidin-5-yl] 2-fluoro-4-nonoxybenzoate
PubChem CID21247081
Molecular FormulaC33H43FN2O3
Molecular Weight534.72 g/mol
Exact Mass534.33
IUPAC Name[2-(4-heptylphenyl)pyrimidin-5-yl] 2-fluoro-4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)Oc2cnc(-c3ccc(CCCCCCC)cc3)nc2)c(F)c1
InChIInChI=1S/C33H43FN2O3/c1-3-5-7-9-10-12-14-22-38-28-20-21-30(31(34)23-28)33(37)39-29-24-35-32(36-25-29)27-18-16-26(17-19-27)15-13-11-8-6-4-2/h16-21,23-25H,3-15,22H2,1-2H3
InChIKeyDHCGKJVWGSGWEB-UHFFFAOYSA-N
XLogP9.14
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.72
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(4-heptylphenyl)pyrimidin-5-yl] 2-fluoro-4-nonoxybenzoate 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

[2-(4-octylphenyl)pyrimidin-5-yl] 2-fluoro-4-hexoxybenzoate
CID 21246888
[2-(4-decylphenyl)pyrimidin-5-yl] 2-fluoro-4-octoxybenzoate
CID 21246945
[4-(5-decylpyrimidin-2-yl)phenyl] 2-fluoro-4-hexoxybenzoate
CID 19992774
[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-dodecoxy-2-fluorobenzoate
CID 101353951
[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate
CID 54124153
[3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101068235
2-(4-hexylphenyl)-5-undecoxypyrimidine
CID 14533374
5-dodecoxy-2-(4-dodecylphenyl)pyrimidine
CID 19863139
5-heptoxy-2-(4-pentylphenyl)pyrimidine
CID 19840016
2-(4-decylphenyl)-5-dodecoxypyrimidine
CID 14533413
5-tridecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863107
5-dodecoxy-2-(4-hexylphenyl)pyrimidine
CID 14533375

Frequently Asked Questions

What is the IUPAC name of [2-(4-heptylphenyl)pyrimidin-5-yl] 2-fluoro-4-nonoxybenzoate?
The IUPAC name of [2-(4-heptylphenyl)pyrimidin-5-yl] 2-fluoro-4-nonoxybenzoate (CID 21247081) is [2-(4-heptylphenyl)pyrimidin-5-yl] 2-fluoro-4-nonoxybenzoate.
What is the SMILES notation for [2-(4-heptylphenyl)pyrimidin-5-yl] 2-fluoro-4-nonoxybenzoate?
The canonical SMILES for [2-(4-heptylphenyl)pyrimidin-5-yl] 2-fluoro-4-nonoxybenzoate is CCCCCCCCCOc1ccc(C(=O)Oc2cnc(-c3ccc(CCCCCCC)cc3)nc2)c(F)c1.
What is the InChIKey of [2-(4-heptylphenyl)pyrimidin-5-yl] 2-fluoro-4-nonoxybenzoate?
The InChIKey is DHCGKJVWGSGWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN2O3/c1-3-5-7-9-10-12-14-22-38-28-20-21-30(31(34)23-28)33(37)39-29-24-35-32(36-25-29)27-18-16-26(17-19-27)15-13-11-8-6-4-2/h16-21,23-25H,3-15,22H2,1-2H3.
What are the key properties of [2-(4-heptylphenyl)pyrimidin-5-yl] 2-fluoro-4-nonoxybenzoate?
[2-(4-heptylphenyl)pyrimidin-5-yl] 2-fluoro-4-nonoxybenzoate has a molecular weight of 534.72 g/mol, XLogP of 9.14, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-heptylphenyl)pyrimidin-5-yl] 2-fluoro-4-nonoxybenzoate is sourced from PubChem (CID 21247081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).