[4-(5-octylpyrimidin-2-yl)phenyl] 4-[(1R,2S)-2-cyclopropylcyclopropyl]butanoate

C28H38N2O2 — CID 177438100

IUPAC[4-(5-octylpyrimidin-2-yl)phenyl] 4-[(1R,2S)-2-cyclopropylcyclopropyl]butanoate
SMILESCCCCCCCCc1cnc(-c2ccc(OC(=O)CCC[C@@H]3C[C@@H]3C3CC3)cc2)nc1
InChIInChI=1S/C28H38N2O2/c1-2-3-4-5-6-7-9-21-19-29-28(30-20-21)23-14-16-25(17-15-23)32-27(31)11-8-10-24-18-26(24)22-12-13-22/h14-17,19-20,22,24,26H,2-13,18H2,1H3/t24-,26-/m1/s1
InChIKeyHZOGXPISSDOCMO-AOYPEHQESA-N
MW434.62 g/mol
LogP7.17
Rot. Bonds14

About [4-(5-octylpyrimidin-2-yl)phenyl] 4-[(1R,2S)-2-cyclopropylcyclopropyl]butanoate

[4-(5-octylpyrimidin-2-yl)phenyl] 4-[(1R,2S)-2-cyclopropylcyclopropyl]butanoate (PubChem CID 177438100) has the molecular formula C28H38N2O2 and a molecular weight of 434.62 g/mol. Its IUPAC name is [4-(5-octylpyrimidin-2-yl)phenyl] 4-[(1R,2S)-2-cyclopropylcyclopropyl]butanoate.

Molecular Properties

Compound Name[4-(5-octylpyrimidin-2-yl)phenyl] 4-[(1R,2S)-2-cyclopropylcyclopropyl]butanoate
PubChem CID177438100
Molecular FormulaC28H38N2O2
Molecular Weight434.62 g/mol
Exact Mass434.29
IUPAC Name[4-(5-octylpyrimidin-2-yl)phenyl] 4-[(1R,2S)-2-cyclopropylcyclopropyl]butanoate
SMILESCCCCCCCCc1cnc(-c2ccc(OC(=O)CCC[C@@H]3C[C@@H]3C3CC3)cc2)nc1
InChIInChI=1S/C28H38N2O2/c1-2-3-4-5-6-7-9-21-19-29-28(30-20-21)23-14-16-25(17-15-23)32-27(31)11-8-10-24-18-26(24)22-12-13-22/h14-17,19-20,22,24,26H,2-13,18H2,1H3/t24-,26-/m1/s1
InChIKeyHZOGXPISSDOCMO-AOYPEHQESA-N
XLogP7.17
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(5-octylpyrimidin-2-yl)phenyl] 4-[(1R,2S)-2-cyclopropylcyclopropyl]butanoate 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-nonylpyrimidin-2-yl)phenyl] 7-cyclopentylheptanoate
CID 19083607
[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl] 10-cyclopentyldecanoate
CID 19083460
[4-(5-decylpyrimidin-2-yl)phenyl] 3-pentoxypropanoate
CID 19807814
[2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate
CID 23055873
[2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate
CID 23055815
[2-(4-hexylphenyl)pyrimidin-5-yl] dodecanoate
CID 23055799
[4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate
CID 22399873
bis[4-(5-undecylpyrimidin-2-yl)phenyl] (3R)-3-methylhexanedioate
CID 139687508
[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl] 7-cyclopentylheptanoate
CID 19083468
[4-(5-heptylpyrimidin-2-yl)phenyl] pentaneperoxoate
CID 19891581
[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-(5-octylpyrimidin-2-yl)phenyl] 4-[(1R,2S)-2-cyclopropylcyclopropyl]butanoate?
The IUPAC name of [4-(5-octylpyrimidin-2-yl)phenyl] 4-[(1R,2S)-2-cyclopropylcyclopropyl]butanoate (CID 177438100) is [4-(5-octylpyrimidin-2-yl)phenyl] 4-[(1R,2S)-2-cyclopropylcyclopropyl]butanoate.
What is the SMILES notation for [4-(5-octylpyrimidin-2-yl)phenyl] 4-[(1R,2S)-2-cyclopropylcyclopropyl]butanoate?
The canonical SMILES for [4-(5-octylpyrimidin-2-yl)phenyl] 4-[(1R,2S)-2-cyclopropylcyclopropyl]butanoate is CCCCCCCCc1cnc(-c2ccc(OC(=O)CCC[C@@H]3C[C@@H]3C3CC3)cc2)nc1.
What is the InChIKey of [4-(5-octylpyrimidin-2-yl)phenyl] 4-[(1R,2S)-2-cyclopropylcyclopropyl]butanoate?
The InChIKey is HZOGXPISSDOCMO-AOYPEHQESA-N. The full InChI is InChI=1S/C28H38N2O2/c1-2-3-4-5-6-7-9-21-19-29-28(30-20-21)23-14-16-25(17-15-23)32-27(31)11-8-10-24-18-26(24)22-12-13-22/h14-17,19-20,22,24,26H,2-13,18H2,1H3/t24-,26-/m1/s1.
What are the key properties of [4-(5-octylpyrimidin-2-yl)phenyl] 4-[(1R,2S)-2-cyclopropylcyclopropyl]butanoate?
[4-(5-octylpyrimidin-2-yl)phenyl] 4-[(1R,2S)-2-cyclopropylcyclopropyl]butanoate has a molecular weight of 434.62 g/mol, XLogP of 7.17, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-octylpyrimidin-2-yl)phenyl] 4-[(1R,2S)-2-cyclopropylcyclopropyl]butanoate is sourced from PubChem (CID 177438100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).