pyrimidin-5-yl 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate

C21H18N2O3 — CID 77482397

IUPACpyrimidin-5-yl 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate
SMILESCc1cc(C=Cc2cccc(C(=O)Oc3cncnc3)c2)cc(C)c1O
InChIInChI=1S/C21H18N2O3/c1-14-8-17(9-15(2)20(14)24)7-6-16-4-3-5-18(10-16)21(25)26-19-11-22-13-23-12-19/h3-13,24H,1-2H3
InChIKeyUHEYLFOHXLHCMZ-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.19
Rot. Bonds4

About pyrimidin-5-yl 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate

pyrimidin-5-yl 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate (PubChem CID 77482397) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is pyrimidin-5-yl 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate.

Molecular Properties

Compound Namepyrimidin-5-yl 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate
PubChem CID77482397
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Namepyrimidin-5-yl 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate
SMILESCc1cc(C=Cc2cccc(C(=O)Oc3cncnc3)c2)cc(C)c1O
InChIInChI=1S/C21H18N2O3/c1-14-8-17(9-15(2)20(14)24)7-6-16-4-3-5-18(10-16)21(25)26-19-11-22-13-23-12-19/h3-13,24H,1-2H3
InChIKeyUHEYLFOHXLHCMZ-UHFFFAOYSA-N
XLogP4.19
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-2-[3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoyl]oxybenzeneamine oxide
CID 153034618
[4-(4-hydroxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 3-formylbenzoate
CID 88952564
3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-N-propylbenzamide
CID 53250516
(4-fluorophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate
CID 137130111
methyl 3-[(Z)-2-pyridin-4-ylethenyl]benzoate
CID 155479516
4-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-2,6-dimethylphenol
CID 54449458
pyrimidin-4-yl 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzoxazole-6-carboxylate
CID 137172838
(4-nitrophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate
CID 137089544
[3-hydroxy-5-[(E)-2-phenylethenyl]phenyl] benzoate
CID 15940306
(4-nitrophenyl) 4-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate
CID 77482610
ethyl 3-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate
CID 68979803
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003

Frequently Asked Questions

What is the IUPAC name of pyrimidin-5-yl 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate?
The IUPAC name of pyrimidin-5-yl 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate (CID 77482397) is pyrimidin-5-yl 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate.
What is the SMILES notation for pyrimidin-5-yl 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate?
The canonical SMILES for pyrimidin-5-yl 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate is Cc1cc(C=Cc2cccc(C(=O)Oc3cncnc3)c2)cc(C)c1O.
What is the InChIKey of pyrimidin-5-yl 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate?
The InChIKey is UHEYLFOHXLHCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-14-8-17(9-15(2)20(14)24)7-6-16-4-3-5-18(10-16)21(25)26-19-11-22-13-23-12-19/h3-13,24H,1-2H3.
What are the key properties of pyrimidin-5-yl 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate?
pyrimidin-5-yl 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate has a molecular weight of 346.39 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-5-yl 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate is sourced from PubChem (CID 77482397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).