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

C35H48N2O3 — CID 19901415

IUPACbutyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
SMILESCCCCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OC(C)C(=O)OCCCC)cc3)cn2)cc1
InChIInChI=1S/C35H48N2O3/c1-4-6-8-9-10-11-12-13-14-15-16-29-17-19-31(20-18-29)34-36-26-32(27-37-34)30-21-23-33(24-22-30)40-28(3)35(38)39-25-7-5-2/h17-24,26-28H,4-16,25H2,1-3H3
InChIKeyDXLOSGJDUTXEED-UHFFFAOYSA-N
MW544.78 g/mol
LogP9.38
Rot. Bonds19

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

butyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate (PubChem CID 19901415) has the molecular formula C35H48N2O3 and a molecular weight of 544.78 g/mol. Its IUPAC name is butyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate.

Molecular Properties

Compound Namebutyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
PubChem CID19901415
Molecular FormulaC35H48N2O3
Molecular Weight544.78 g/mol
Exact Mass544.37
IUPAC Namebutyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
SMILESCCCCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OC(C)C(=O)OCCCC)cc3)cn2)cc1
InChIInChI=1S/C35H48N2O3/c1-4-6-8-9-10-11-12-13-14-15-16-29-17-19-31(20-18-29)34-36-26-32(27-37-34)30-21-23-33(24-22-30)40-28(3)35(38)39-25-7-5-2/h17-24,26-28H,4-16,25H2,1-3H3
InChIKeyDXLOSGJDUTXEED-UHFFFAOYSA-N
XLogP9.38
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.78
LogP ≤ 59.38
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

hexyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901437
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
[4-(5-octylpyrimidin-2-yl)phenyl] 4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoate
CID 139708450
1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate
CID 19866113
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
octyl (2R)-2-[4-(2-nonylsulfanylpyrimidin-5-yl)phenoxy]propanoate
CID 70388751
[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866194

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate?
The IUPAC name of butyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate (CID 19901415) is butyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate.
What is the SMILES notation for butyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate?
The canonical SMILES for butyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate is CCCCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OC(C)C(=O)OCCCC)cc3)cn2)cc1.
What is the InChIKey of butyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate?
The InChIKey is DXLOSGJDUTXEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N2O3/c1-4-6-8-9-10-11-12-13-14-15-16-29-17-19-31(20-18-29)34-36-26-32(27-37-34)30-21-23-33(24-22-30)40-28(3)35(38)39-25-7-5-2/h17-24,26-28H,4-16,25H2,1-3H3.
What are the key properties of butyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate?
butyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate has a molecular weight of 544.78 g/mol, XLogP of 9.38, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate is sourced from PubChem (CID 19901415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).