2-[(1E,3E)-4-(4-amino-2-hydroxyphenyl)buta-1,3-dienyl]-1,3-benzoxazol-6-ol

C17H14N2O3 — CID 135538040

IUPAC2-[(1E,3E)-4-(4-amino-2-hydroxyphenyl)buta-1,3-dienyl]-1,3-benzoxazol-6-ol
SMILESNc1ccc(/C=C/C=C/c2nc3ccc(O)cc3o2)c(O)c1
InChIInChI=1S/C17H14N2O3/c18-12-6-5-11(15(21)9-12)3-1-2-4-17-19-14-8-7-13(20)10-16(14)22-17/h1-10,20-21H,18H2/b3-1+,4-2+
InChIKeyBFXJQQBCSBBJRD-ZPUQHVIOSA-N
MW294.31 g/mol
LogP3.55
Rot. Bonds3

About 2-[(1E,3E)-4-(4-amino-2-hydroxyphenyl)buta-1,3-dienyl]-1,3-benzoxazol-6-ol

2-[(1E,3E)-4-(4-amino-2-hydroxyphenyl)buta-1,3-dienyl]-1,3-benzoxazol-6-ol (PubChem CID 135538040) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[(1E,3E)-4-(4-amino-2-hydroxyphenyl)buta-1,3-dienyl]-1,3-benzoxazol-6-ol.

Molecular Properties

Compound Name2-[(1E,3E)-4-(4-amino-2-hydroxyphenyl)buta-1,3-dienyl]-1,3-benzoxazol-6-ol
PubChem CID135538040
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name2-[(1E,3E)-4-(4-amino-2-hydroxyphenyl)buta-1,3-dienyl]-1,3-benzoxazol-6-ol
SMILESNc1ccc(/C=C/C=C/c2nc3ccc(O)cc3o2)c(O)c1
InChIInChI=1S/C17H14N2O3/c18-12-6-5-11(15(21)9-12)3-1-2-4-17-19-14-8-7-13(20)10-16(14)22-17/h1-10,20-21H,18H2/b3-1+,4-2+
InChIKeyBFXJQQBCSBBJRD-ZPUQHVIOSA-N
XLogP3.55
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-1,3-benzoxazole-2-carbaldehyde
CID 82415216
2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazol-6-ol
CID 69474101
(E)-3-(4-amino-2-hydroxyphenyl)prop-2-enamide
CID 21184788
4-(6-hydroxy-1,3-benzoxazol-2-yl)benzene-1,3-diol
CID 135522275
4-[2-(1,3-benzoxazol-2-yl)ethenyl]aniline
CID 3147188
bis(6-hydroxy-1,3-benzoxazol-2-yl)methanone
CID 174634170
2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole
CID 155553595
2-hexa-2,4-dien-3-yl-1,3-benzoxazol-6-ol
CID 91417035
8-aminodibenzofuran-2-ol
CID 22664086
4-(4-aminobut-1-enyl)benzene-1,3-diol
CID 170486543
2-[4-(4-aminophenyl)buta-1,3-dienyl]-1,3-benzothiazol-6-ol
CID 123964990
2-tert-butyl-1,3-benzoxazol-6-amine
CID 39112039

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-4-(4-amino-2-hydroxyphenyl)buta-1,3-dienyl]-1,3-benzoxazol-6-ol?
The IUPAC name of 2-[(1E,3E)-4-(4-amino-2-hydroxyphenyl)buta-1,3-dienyl]-1,3-benzoxazol-6-ol (CID 135538040) is 2-[(1E,3E)-4-(4-amino-2-hydroxyphenyl)buta-1,3-dienyl]-1,3-benzoxazol-6-ol.
What is the SMILES notation for 2-[(1E,3E)-4-(4-amino-2-hydroxyphenyl)buta-1,3-dienyl]-1,3-benzoxazol-6-ol?
The canonical SMILES for 2-[(1E,3E)-4-(4-amino-2-hydroxyphenyl)buta-1,3-dienyl]-1,3-benzoxazol-6-ol is Nc1ccc(/C=C/C=C/c2nc3ccc(O)cc3o2)c(O)c1.
What is the InChIKey of 2-[(1E,3E)-4-(4-amino-2-hydroxyphenyl)buta-1,3-dienyl]-1,3-benzoxazol-6-ol?
The InChIKey is BFXJQQBCSBBJRD-ZPUQHVIOSA-N. The full InChI is InChI=1S/C17H14N2O3/c18-12-6-5-11(15(21)9-12)3-1-2-4-17-19-14-8-7-13(20)10-16(14)22-17/h1-10,20-21H,18H2/b3-1+,4-2+.
What are the key properties of 2-[(1E,3E)-4-(4-amino-2-hydroxyphenyl)buta-1,3-dienyl]-1,3-benzoxazol-6-ol?
2-[(1E,3E)-4-(4-amino-2-hydroxyphenyl)buta-1,3-dienyl]-1,3-benzoxazol-6-ol has a molecular weight of 294.31 g/mol, XLogP of 3.55, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-4-(4-amino-2-hydroxyphenyl)buta-1,3-dienyl]-1,3-benzoxazol-6-ol is sourced from PubChem (CID 135538040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).