[4-(5-octylpyrimidin-2-yl)phenyl] (2S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate

C28H38N2O4 — CID 59978303

IUPAC[4-(5-octylpyrimidin-2-yl)phenyl] (2S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate
SMILESCCCCCCCCc1cnc(-c2ccc(OC(=O)[C@]3(C)CC(CCCC)C(=O)O3)cc2)nc1
InChIInChI=1S/C28H38N2O4/c1-4-6-8-9-10-11-12-21-19-29-25(30-20-21)22-14-16-24(17-15-22)33-27(32)28(3)18-23(13-7-5-2)26(31)34-28/h14-17,19-20,23H,4-13,18H2,1-3H3/t23?,28-/m0/s1
InChIKeyOUHDVIUKNDZFLV-WOKNPCPGSA-N
MW466.62 g/mol
LogP6.46
Rot. Bonds13

About [4-(5-octylpyrimidin-2-yl)phenyl] (2S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate

[4-(5-octylpyrimidin-2-yl)phenyl] (2S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate (PubChem CID 59978303) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is [4-(5-octylpyrimidin-2-yl)phenyl] (2S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Name[4-(5-octylpyrimidin-2-yl)phenyl] (2S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate
PubChem CID59978303
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name[4-(5-octylpyrimidin-2-yl)phenyl] (2S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate
SMILESCCCCCCCCc1cnc(-c2ccc(OC(=O)[C@]3(C)CC(CCCC)C(=O)O3)cc2)nc1
InChIInChI=1S/C28H38N2O4/c1-4-6-8-9-10-11-12-21-19-29-25(30-20-21)22-14-16-24(17-15-22)33-27(32)28(3)18-23(13-7-5-2)26(31)34-28/h14-17,19-20,23H,4-13,18H2,1-3H3/t23?,28-/m0/s1
InChIKeyOUHDVIUKNDZFLV-WOKNPCPGSA-N
XLogP6.46
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-propyloxirane-2-carboxylate
CID 139647567
[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-methyloxirane-2-carboxylate
CID 54484152
[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
[4-(5-undecylpyrimidin-2-yl)phenyl] 5-pentylfuran-2-carboxylate
CID 22134222
[4-(5-octylpyrimidin-2-yl)phenyl] (4S,6S)-7,7-difluorodispiro[2.0.24.13]heptane-6-carboxylate
CID 10622973
[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 19039019
3-[4-[4-(5-decylpyrimidin-2-yl)phenyl]butyl]-5-hexyloxolan-2-one
CID 139676422
[4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenyl] oxolane-2-carboxylate
CID 59933315
[4-(5-nonylpyrimidin-2-yl)phenyl] 7-cyclopentylheptanoate
CID 19083607
[4-(5-octylpyrimidin-2-yl)phenyl] 4-[(1R,2S)-2-cyclopropylcyclopropyl]butanoate
CID 177438100
[4-(5-pentylpyrimidin-2-yl)phenyl] 3-bromo-4-hexylbenzoate
CID 21247003

Frequently Asked Questions

What is the IUPAC name of [4-(5-octylpyrimidin-2-yl)phenyl] (2S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate?
The IUPAC name of [4-(5-octylpyrimidin-2-yl)phenyl] (2S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate (CID 59978303) is [4-(5-octylpyrimidin-2-yl)phenyl] (2S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate.
What is the SMILES notation for [4-(5-octylpyrimidin-2-yl)phenyl] (2S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate?
The canonical SMILES for [4-(5-octylpyrimidin-2-yl)phenyl] (2S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate is CCCCCCCCc1cnc(-c2ccc(OC(=O)[C@]3(C)CC(CCCC)C(=O)O3)cc2)nc1.
What is the InChIKey of [4-(5-octylpyrimidin-2-yl)phenyl] (2S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate?
The InChIKey is OUHDVIUKNDZFLV-WOKNPCPGSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-4-6-8-9-10-11-12-21-19-29-25(30-20-21)22-14-16-24(17-15-22)33-27(32)28(3)18-23(13-7-5-2)26(31)34-28/h14-17,19-20,23H,4-13,18H2,1-3H3/t23?,28-/m0/s1.
What are the key properties of [4-(5-octylpyrimidin-2-yl)phenyl] (2S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate?
[4-(5-octylpyrimidin-2-yl)phenyl] (2S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate has a molecular weight of 466.62 g/mol, XLogP of 6.46, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-octylpyrimidin-2-yl)phenyl] (2S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 59978303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).