4-[(E)-2-(5,6-dimethyl-1,3-benzoxazol-2-yl)ethenyl]benzoic acid

C18H15NO3 — CID 21276304

IUPAC4-[(E)-2-(5,6-dimethyl-1,3-benzoxazol-2-yl)ethenyl]benzoic acid
SMILESCc1cc2nc(/C=C/c3ccc(C(=O)O)cc3)oc2cc1C
InChIInChI=1S/C18H15NO3/c1-11-9-15-16(10-12(11)2)22-17(19-15)8-5-13-3-6-14(7-4-13)18(20)21/h3-10H,1-2H3,(H,20,21)/b8-5+
InChIKeyUAPDMWLGZLYJBJ-VMPITWQZSA-N
MW293.32 g/mol
LogP4.31
Rot. Bonds3

About 4-[(E)-2-(5,6-dimethyl-1,3-benzoxazol-2-yl)ethenyl]benzoic acid

4-[(E)-2-(5,6-dimethyl-1,3-benzoxazol-2-yl)ethenyl]benzoic acid (PubChem CID 21276304) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-[(E)-2-(5,6-dimethyl-1,3-benzoxazol-2-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(5,6-dimethyl-1,3-benzoxazol-2-yl)ethenyl]benzoic acid
PubChem CID21276304
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name4-[(E)-2-(5,6-dimethyl-1,3-benzoxazol-2-yl)ethenyl]benzoic acid
SMILESCc1cc2nc(/C=C/c3ccc(C(=O)O)cc3)oc2cc1C
InChIInChI=1S/C18H15NO3/c1-11-9-15-16(10-12(11)2)22-17(19-15)8-5-13-3-6-14(7-4-13)18(20)21/h3-10H,1-2H3,(H,20,21)/b8-5+
InChIKeyUAPDMWLGZLYJBJ-VMPITWQZSA-N
XLogP4.31
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(5,6-dimethyl-1,3-benzoxazol-2-yl)ethenyl]benzoic acid
CID 54343451
5-methyl-2-[(E)-2-[4-[(E)-2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]phenyl]ethenyl]-1,3-benzoxazole
CID 14876248
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
methyl 4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]benzoate
CID 8832258
5-methyl-2-[(Z)-2-phenylethenyl]-1,3-benzoxazole
CID 95479673
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184
2-methylbutyl 4-[(E)-2-(5-cyclohexyl-6-methyl-1,3-benzoxazol-2-yl)ethenyl]benzoate
CID 20612804
N-[4-[(E)-2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]phenyl]acetamide
CID 8860520
5-bromo-2-[2-[4-[2-(5-bromo-1,3-benzoxazol-2-yl)ethenyl]phenyl]ethenyl]-1,3-benzoxazole
CID 59970333
2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzoxazole-6-carboxylic acid
CID 166231678
2,6-dimethyl-4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]phenol
CID 135689520
2-[2-(4-tert-butylphenyl)ethenyl]-5-phenyl-1,3-benzoxazole
CID 4222558

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5,6-dimethyl-1,3-benzoxazol-2-yl)ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-(5,6-dimethyl-1,3-benzoxazol-2-yl)ethenyl]benzoic acid (CID 21276304) is 4-[(E)-2-(5,6-dimethyl-1,3-benzoxazol-2-yl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-(5,6-dimethyl-1,3-benzoxazol-2-yl)ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-(5,6-dimethyl-1,3-benzoxazol-2-yl)ethenyl]benzoic acid is Cc1cc2nc(/C=C/c3ccc(C(=O)O)cc3)oc2cc1C.
What is the InChIKey of 4-[(E)-2-(5,6-dimethyl-1,3-benzoxazol-2-yl)ethenyl]benzoic acid?
The InChIKey is UAPDMWLGZLYJBJ-VMPITWQZSA-N. The full InChI is InChI=1S/C18H15NO3/c1-11-9-15-16(10-12(11)2)22-17(19-15)8-5-13-3-6-14(7-4-13)18(20)21/h3-10H,1-2H3,(H,20,21)/b8-5+.
What are the key properties of 4-[(E)-2-(5,6-dimethyl-1,3-benzoxazol-2-yl)ethenyl]benzoic acid?
4-[(E)-2-(5,6-dimethyl-1,3-benzoxazol-2-yl)ethenyl]benzoic acid has a molecular weight of 293.32 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5,6-dimethyl-1,3-benzoxazol-2-yl)ethenyl]benzoic acid is sourced from PubChem (CID 21276304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).