hexyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate

C37H52N2O3 — CID 19901437

IUPAChexyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
SMILESCCCCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OC(C)C(=O)OCCCCCC)cc3)cn2)cc1
InChIInChI=1S/C37H52N2O3/c1-4-6-8-10-11-12-13-14-15-16-18-31-19-21-33(22-20-31)36-38-28-34(29-39-36)32-23-25-35(26-24-32)42-30(3)37(40)41-27-17-9-7-5-2/h19-26,28-30H,4-18,27H2,1-3H3
InChIKeyGKKYOUYIIZVHLU-UHFFFAOYSA-N
MW572.83 g/mol
LogP10.16
Rot. Bonds21

About hexyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate

hexyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate (PubChem CID 19901437) has the molecular formula C37H52N2O3 and a molecular weight of 572.83 g/mol. Its IUPAC name is hexyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate.

Molecular Properties

Compound Namehexyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
PubChem CID19901437
Molecular FormulaC37H52N2O3
Molecular Weight572.83 g/mol
Exact Mass572.40
IUPAC Namehexyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
SMILESCCCCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OC(C)C(=O)OCCCCCC)cc3)cn2)cc1
InChIInChI=1S/C37H52N2O3/c1-4-6-8-10-11-12-13-14-15-16-18-31-19-21-33(22-20-31)36-38-28-34(29-39-36)32-23-25-35(26-24-32)42-30(3)37(40)41-27-17-9-7-5-2/h19-26,28-30H,4-18,27H2,1-3H3
InChIKeyGKKYOUYIIZVHLU-UHFFFAOYSA-N
XLogP10.16
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.83
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901415
butyl 2-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propanoate
CID 19901434
ethyl 2-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901425
methyl 2-[4-[5-(4-dodecylphenyl)pyrimidin-2-yl]phenoxy]propanoate
CID 19901396
methyl 2-[4-[5-(4-undecylphenyl)pyrimidin-2-yl]phenoxy]propanoate
CID 19901429
2-[4-[5-(4-butylphenyl)pyrimidin-2-yl]phenoxy]propanoic acid
CID 57020190
1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate
CID 19866113
octyl (2R)-2-[4-(2-nonylsulfanylpyrimidin-5-yl)phenoxy]propanoate
CID 70388751
[4-(5-octylpyrimidin-2-yl)phenyl] 4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoate
CID 139708450
1-[4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-propoxypropanoate
CID 19866153
(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl) 4-[2-(4-hexylphenyl)pyrimidin-5-yl]benzoate
CID 22913559
[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866194

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate?
The IUPAC name of hexyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate (CID 19901437) is hexyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate.
What is the SMILES notation for hexyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate?
The canonical SMILES for hexyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate is CCCCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OC(C)C(=O)OCCCCCC)cc3)cn2)cc1.
What is the InChIKey of hexyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate?
The InChIKey is GKKYOUYIIZVHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N2O3/c1-4-6-8-10-11-12-13-14-15-16-18-31-19-21-33(22-20-31)36-38-28-34(29-39-36)32-23-25-35(26-24-32)42-30(3)37(40)41-27-17-9-7-5-2/h19-26,28-30H,4-18,27H2,1-3H3.
What are the key properties of hexyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate?
hexyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate has a molecular weight of 572.83 g/mol, XLogP of 10.16, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate is sourced from PubChem (CID 19901437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).