[4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenyl] oxolane-2-carboxylate

C27H30N2O3 — CID 59933315

IUPAC[4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenyl] oxolane-2-carboxylate
SMILESCCCCCCc1cnc(-c2ccc(-c3ccc(OC(=O)C4CCCO4)cc3)cc2)nc1
InChIInChI=1S/C27H30N2O3/c1-2-3-4-5-7-20-18-28-26(29-19-20)23-11-9-21(10-12-23)22-13-15-24(16-14-22)32-27(30)25-8-6-17-31-25/h9-16,18-19,25H,2-8,17H2,1H3
InChIKeyUAVGWHHJIMSRHV-UHFFFAOYSA-N
MW430.55 g/mol
LogP6.02
Rot. Bonds9

About [4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenyl] oxolane-2-carboxylate

[4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenyl] oxolane-2-carboxylate (PubChem CID 59933315) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is [4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenyl] oxolane-2-carboxylate.

Molecular Properties

Compound Name[4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenyl] oxolane-2-carboxylate
PubChem CID59933315
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name[4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenyl] oxolane-2-carboxylate
SMILESCCCCCCc1cnc(-c2ccc(-c3ccc(OC(=O)C4CCCO4)cc3)cc2)nc1
InChIInChI=1S/C27H30N2O3/c1-2-3-4-5-7-20-18-28-26(29-19-20)23-11-9-21(10-12-23)22-13-15-24(16-14-22)32-27(30)25-8-6-17-31-25/h9-16,18-19,25H,2-8,17H2,1H3
InChIKeyUAVGWHHJIMSRHV-UHFFFAOYSA-N
XLogP6.02
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 56.02
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'}

Analyze [4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenyl] oxolane-2-carboxylate 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

[4-(5-undecyl-1,3,4-thiadiazol-2-yl)phenyl] oxolane-2-carboxylate
CID 57267932
[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-methyloxirane-2-carboxylate
CID 54484152
[4-(6-octyl-1,3-benzothiazol-2-yl)phenyl] oxolane-2-carboxylate
CID 139640932
[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-propyloxirane-2-carboxylate
CID 139647567
[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl] 10-cyclopentyldecanoate
CID 19083460
[4-(5-decylpyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate
CID 19734031
[4-(4-decoxy-3-fluorophenyl)phenyl] oxolane-2-carboxylate
CID 59933324
[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 19039019
[4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
CID 18644572
[4-(5-nonylpyrimidin-2-yl)phenyl] 7-cyclopentylheptanoate
CID 19083607
[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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenyl] oxolane-2-carboxylate?
The IUPAC name of [4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenyl] oxolane-2-carboxylate (CID 59933315) is [4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenyl] oxolane-2-carboxylate.
What is the SMILES notation for [4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenyl] oxolane-2-carboxylate?
The canonical SMILES for [4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenyl] oxolane-2-carboxylate is CCCCCCc1cnc(-c2ccc(-c3ccc(OC(=O)C4CCCO4)cc3)cc2)nc1.
What is the InChIKey of [4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenyl] oxolane-2-carboxylate?
The InChIKey is UAVGWHHJIMSRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-2-3-4-5-7-20-18-28-26(29-19-20)23-11-9-21(10-12-23)22-13-15-24(16-14-22)32-27(30)25-8-6-17-31-25/h9-16,18-19,25H,2-8,17H2,1H3.
What are the key properties of [4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenyl] oxolane-2-carboxylate?
[4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenyl] oxolane-2-carboxylate has a molecular weight of 430.55 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenyl] oxolane-2-carboxylate is sourced from PubChem (CID 59933315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).