ethyl 2-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propanoate

C28H34N2O3 — CID 19901425

IUPACethyl 2-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propanoate
SMILESCCCCCCCc1ccc(-c2ncc(-c3ccc(OC(C)C(=O)OCC)cc3)cn2)cc1
InChIInChI=1S/C28H34N2O3/c1-4-6-7-8-9-10-22-11-13-24(14-12-22)27-29-19-25(20-30-27)23-15-17-26(18-16-23)33-21(3)28(31)32-5-2/h11-21H,4-10H2,1-3H3
InChIKeyUXYANYVKUZPAQR-UHFFFAOYSA-N
MW446.59 g/mol
LogP6.65
Rot. Bonds12

About ethyl 2-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propanoate

ethyl 2-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propanoate (PubChem CID 19901425) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is ethyl 2-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propanoate
PubChem CID19901425
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Nameethyl 2-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propanoate
SMILESCCCCCCCc1ccc(-c2ncc(-c3ccc(OC(C)C(=O)OCC)cc3)cn2)cc1
InChIInChI=1S/C28H34N2O3/c1-4-6-7-8-9-10-22-11-13-24(14-12-22)27-29-19-25(20-30-27)23-15-17-26(18-16-23)33-21(3)28(31)32-5-2/h11-21H,4-10H2,1-3H3
InChIKeyUXYANYVKUZPAQR-UHFFFAOYSA-N
XLogP6.65
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 56.65
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
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
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
[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866194
[4-[5-(4-decylphenyl)pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate
CID 18945846
ethyl (2R)-2-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]propanoate
CID 70389112
ethyl 2-[4-[2-chloro-4-(4-hexylphenyl)phenyl]phenoxy]propanoate
CID 169493145
1-[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-methylbutanoate
CID 14766686

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propanoate?
The IUPAC name of ethyl 2-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propanoate (CID 19901425) is ethyl 2-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propanoate is CCCCCCCc1ccc(-c2ncc(-c3ccc(OC(C)C(=O)OCC)cc3)cn2)cc1.
What is the InChIKey of ethyl 2-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propanoate?
The InChIKey is UXYANYVKUZPAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-4-6-7-8-9-10-22-11-13-24(14-12-22)27-29-19-25(20-30-27)23-15-17-26(18-16-23)33-21(3)28(31)32-5-2/h11-21H,4-10H2,1-3H3.
What are the key properties of ethyl 2-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propanoate?
ethyl 2-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propanoate has a molecular weight of 446.59 g/mol, XLogP of 6.65, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propanoate is sourced from PubChem (CID 19901425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).