pyrimidin-4-yl 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzoxazole-6-carboxylate

C22H17N3O4 — CID 137172838

IUPACpyrimidin-4-yl 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzoxazole-6-carboxylate
SMILESCc1cc(C=Cc2nc3ccc(C(=O)Oc4ccncn4)cc3o2)cc(C)c1O
InChIInChI=1S/C22H17N3O4/c1-13-9-15(10-14(2)21(13)26)3-6-20-25-17-5-4-16(11-18(17)28-20)22(27)29-19-7-8-23-12-24-19/h3-12,26H,1-2H3
InChIKeyIOIFKQDIMYUYFV-UHFFFAOYSA-N
MW387.40 g/mol
LogP4.33
Rot. Bonds4

About pyrimidin-4-yl 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzoxazole-6-carboxylate

pyrimidin-4-yl 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzoxazole-6-carboxylate (PubChem CID 137172838) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is pyrimidin-4-yl 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Namepyrimidin-4-yl 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzoxazole-6-carboxylate
PubChem CID137172838
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Namepyrimidin-4-yl 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzoxazole-6-carboxylate
SMILESCc1cc(C=Cc2nc3ccc(C(=O)Oc4ccncn4)cc3o2)cc(C)c1O
InChIInChI=1S/C22H17N3O4/c1-13-9-15(10-14(2)21(13)26)3-6-20-25-17-5-4-16(11-18(17)28-20)22(27)29-19-7-8-23-12-24-19/h3-12,26H,1-2H3
InChIKeyIOIFKQDIMYUYFV-UHFFFAOYSA-N
XLogP4.33
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,6-dimethyl-4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]phenol
CID 135689520
(E)-3-(6-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 84632665
pyrimidin-5-yl 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate
CID 77482397
4-[(E)-2-(5,6-dimethyl-1,3-benzoxazol-2-yl)ethenyl]benzoic acid
CID 21276304
4-[2-(5,6-dimethyl-1,3-benzoxazol-2-yl)ethenyl]benzoic acid
CID 54343451
(4-fluorophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate
CID 137130111
(4-nitrophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate
CID 137089544
methyl 4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]benzoate
CID 8832258
2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzoxazole-6-carboxylic acid
CID 166231678
N-hydroxy-2-[3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoyl]oxybenzeneamine oxide
CID 153034618
2-[(Z)-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1,3-benzoxazole
CID 97433353
4-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-2,6-dimethylphenol
CID 54449458

Frequently Asked Questions

What is the IUPAC name of pyrimidin-4-yl 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzoxazole-6-carboxylate?
The IUPAC name of pyrimidin-4-yl 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzoxazole-6-carboxylate (CID 137172838) is pyrimidin-4-yl 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for pyrimidin-4-yl 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for pyrimidin-4-yl 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzoxazole-6-carboxylate is Cc1cc(C=Cc2nc3ccc(C(=O)Oc4ccncn4)cc3o2)cc(C)c1O.
What is the InChIKey of pyrimidin-4-yl 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzoxazole-6-carboxylate?
The InChIKey is IOIFKQDIMYUYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-13-9-15(10-14(2)21(13)26)3-6-20-25-17-5-4-16(11-18(17)28-20)22(27)29-19-7-8-23-12-24-19/h3-12,26H,1-2H3.
What are the key properties of pyrimidin-4-yl 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzoxazole-6-carboxylate?
pyrimidin-4-yl 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzoxazole-6-carboxylate has a molecular weight of 387.40 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-4-yl 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 137172838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).