3-[4-[4-(5-decylpyrimidin-2-yl)phenyl]butyl]-5-hexyloxolan-2-one

C34H52N2O2 — CID 139676422

IUPAC3-[4-[4-(5-decylpyrimidin-2-yl)phenyl]butyl]-5-hexyloxolan-2-one
SMILESCCCCCCCCCCc1cnc(-c2ccc(CCCCC3CC(CCCCCC)OC3=O)cc2)nc1
InChIInChI=1S/C34H52N2O2/c1-3-5-7-9-10-11-12-13-18-29-26-35-33(36-27-29)30-23-21-28(22-24-30)17-15-16-19-31-25-32(38-34(31)37)20-14-8-6-4-2/h21-24,26-27,31-32H,3-20,25H2,1-2H3
InChIKeyFXTOPFTZRXZNOK-UHFFFAOYSA-N
MW520.80 g/mol
LogP9.44
Rot. Bonds20

About 3-[4-[4-(5-decylpyrimidin-2-yl)phenyl]butyl]-5-hexyloxolan-2-one

3-[4-[4-(5-decylpyrimidin-2-yl)phenyl]butyl]-5-hexyloxolan-2-one (PubChem CID 139676422) has the molecular formula C34H52N2O2 and a molecular weight of 520.80 g/mol. Its IUPAC name is 3-[4-[4-(5-decylpyrimidin-2-yl)phenyl]butyl]-5-hexyloxolan-2-one.

Molecular Properties

Compound Name3-[4-[4-(5-decylpyrimidin-2-yl)phenyl]butyl]-5-hexyloxolan-2-one
PubChem CID139676422
Molecular FormulaC34H52N2O2
Molecular Weight520.80 g/mol
Exact Mass520.40
IUPAC Name3-[4-[4-(5-decylpyrimidin-2-yl)phenyl]butyl]-5-hexyloxolan-2-one
SMILESCCCCCCCCCCc1cnc(-c2ccc(CCCCC3CC(CCCCCC)OC3=O)cc2)nc1
InChIInChI=1S/C34H52N2O2/c1-3-5-7-9-10-11-12-13-18-29-26-35-33(36-27-29)30-23-21-28(22-24-30)17-15-16-19-31-25-32(38-34(31)37)20-14-8-6-4-2/h21-24,26-27,31-32H,3-20,25H2,1-2H3
InChIKeyFXTOPFTZRXZNOK-UHFFFAOYSA-N
XLogP9.44
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.80
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-[[4-(4-heptylphenyl)phenyl]methyl]-5-hexyloxolan-2-one
CID 11133852
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine
CID 19992784
5-[4-(4-heptylphenyl)phenyl]-3-hexyloxolan-2-one
CID 19786199
5-[4-(4-octylphenyl)phenyl]-3-pentyloxolan-2-one
CID 19786150

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(5-decylpyrimidin-2-yl)phenyl]butyl]-5-hexyloxolan-2-one?
The IUPAC name of 3-[4-[4-(5-decylpyrimidin-2-yl)phenyl]butyl]-5-hexyloxolan-2-one (CID 139676422) is 3-[4-[4-(5-decylpyrimidin-2-yl)phenyl]butyl]-5-hexyloxolan-2-one.
What is the SMILES notation for 3-[4-[4-(5-decylpyrimidin-2-yl)phenyl]butyl]-5-hexyloxolan-2-one?
The canonical SMILES for 3-[4-[4-(5-decylpyrimidin-2-yl)phenyl]butyl]-5-hexyloxolan-2-one is CCCCCCCCCCc1cnc(-c2ccc(CCCCC3CC(CCCCCC)OC3=O)cc2)nc1.
What is the InChIKey of 3-[4-[4-(5-decylpyrimidin-2-yl)phenyl]butyl]-5-hexyloxolan-2-one?
The InChIKey is FXTOPFTZRXZNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N2O2/c1-3-5-7-9-10-11-12-13-18-29-26-35-33(36-27-29)30-23-21-28(22-24-30)17-15-16-19-31-25-32(38-34(31)37)20-14-8-6-4-2/h21-24,26-27,31-32H,3-20,25H2,1-2H3.
What are the key properties of 3-[4-[4-(5-decylpyrimidin-2-yl)phenyl]butyl]-5-hexyloxolan-2-one?
3-[4-[4-(5-decylpyrimidin-2-yl)phenyl]butyl]-5-hexyloxolan-2-one has a molecular weight of 520.80 g/mol, XLogP of 9.44, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(5-decylpyrimidin-2-yl)phenyl]butyl]-5-hexyloxolan-2-one is sourced from PubChem (CID 139676422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).