ethyl 4-[5-(2-acetyloxyphenyl)pyrimidin-2-yl]benzoate

C21H18N2O4 — CID 139878694

IUPACethyl 4-[5-(2-acetyloxyphenyl)pyrimidin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ncc(-c3ccccc3OC(C)=O)cn2)cc1
InChIInChI=1S/C21H18N2O4/c1-3-26-21(25)16-10-8-15(9-11-16)20-22-12-17(13-23-20)18-6-4-5-7-19(18)27-14(2)24/h4-13H,3H2,1-2H3
InChIKeyZOXLVRVJBDDEAE-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.91
Rot. Bonds5

About ethyl 4-[5-(2-acetyloxyphenyl)pyrimidin-2-yl]benzoate

ethyl 4-[5-(2-acetyloxyphenyl)pyrimidin-2-yl]benzoate (PubChem CID 139878694) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is ethyl 4-[5-(2-acetyloxyphenyl)pyrimidin-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-(2-acetyloxyphenyl)pyrimidin-2-yl]benzoate
PubChem CID139878694
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Nameethyl 4-[5-(2-acetyloxyphenyl)pyrimidin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ncc(-c3ccccc3OC(C)=O)cn2)cc1
InChIInChI=1S/C21H18N2O4/c1-3-26-21(25)16-10-8-15(9-11-16)20-22-12-17(13-23-20)18-6-4-5-7-19(18)27-14(2)24/h4-13H,3H2,1-2H3
InChIKeyZOXLVRVJBDDEAE-UHFFFAOYSA-N
XLogP3.91
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053
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CID 68788383
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate
CID 22994694
ethyl 4-(2-phosphanylphenyl)benzoate
CID 22374006
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
(2-phenylphenyl) 4-ethoxybenzoate
CID 23011325
ethyl 2-acetyloxybenzoate;pyridine
CID 174842838
ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate
CID 69243202
1-[4-(2-ethoxyphenyl)phenyl]ethanone
CID 62801533
ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
CID 14669998

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(2-acetyloxyphenyl)pyrimidin-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-(2-acetyloxyphenyl)pyrimidin-2-yl]benzoate (CID 139878694) is ethyl 4-[5-(2-acetyloxyphenyl)pyrimidin-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-(2-acetyloxyphenyl)pyrimidin-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-(2-acetyloxyphenyl)pyrimidin-2-yl]benzoate is CCOC(=O)c1ccc(-c2ncc(-c3ccccc3OC(C)=O)cn2)cc1.
What is the InChIKey of ethyl 4-[5-(2-acetyloxyphenyl)pyrimidin-2-yl]benzoate?
The InChIKey is ZOXLVRVJBDDEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-3-26-21(25)16-10-8-15(9-11-16)20-22-12-17(13-23-20)18-6-4-5-7-19(18)27-14(2)24/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 4-[5-(2-acetyloxyphenyl)pyrimidin-2-yl]benzoate?
ethyl 4-[5-(2-acetyloxyphenyl)pyrimidin-2-yl]benzoate has a molecular weight of 362.39 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(2-acetyloxyphenyl)pyrimidin-2-yl]benzoate is sourced from PubChem (CID 139878694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).