(1Z)-1-[2-(3-aminophenyl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol

C17H14N2O2 — CID 142246987

IUPAC(1Z)-1-[2-(3-aminophenyl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol
SMILESC=C/C=C(\O)c1ccc2nc(-c3cccc(N)c3)oc2c1
InChIInChI=1S/C17H14N2O2/c1-2-4-15(20)11-7-8-14-16(10-11)21-17(19-14)12-5-3-6-13(18)9-12/h2-10,20H,1,18H2/b15-4-
InChIKeyPLJJGQMCQQCWIL-TVPGTPATSA-N
MW278.31 g/mol
LogP4.16
Rot. Bonds3

About (1Z)-1-[2-(3-aminophenyl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol

(1Z)-1-[2-(3-aminophenyl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol (PubChem CID 142246987) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is (1Z)-1-[2-(3-aminophenyl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol.

Molecular Properties

Compound Name(1Z)-1-[2-(3-aminophenyl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol
PubChem CID142246987
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name(1Z)-1-[2-(3-aminophenyl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol
SMILESC=C/C=C(\O)c1ccc2nc(-c3cccc(N)c3)oc2c1
InChIInChI=1S/C17H14N2O2/c1-2-4-15(20)11-7-8-14-16(10-11)21-17(19-14)12-5-3-6-13(18)9-12/h2-10,20H,1,18H2/b15-4-
InChIKeyPLJJGQMCQQCWIL-TVPGTPATSA-N
XLogP4.16
TPSA72.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1Z)-1-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol
CID 142246971
3-aminobenzoic acid;3-(1,3-benzoxazol-2-yl)aniline
CID 142801816
3-(6-amino-1,3-benzoxazol-2-yl)benzamide
CID 95911825
2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 82363794
5-[(2E)-penta-2,4-dien-2-yl]-2-phenyl-1,3-benzoxazole
CID 163667445
3-(5-amino-1,3-benzoxazol-2-yl)phenol
CID 131880958
3-(6-chloro-1,3-benzoxazol-2-yl)benzoic acid
CID 81434008
2-(1-methylpyridin-1-ium-3-yl)-1,3-benzoxazol-6-amine
CID 100817959
3-(1,3-benzoxazol-2-yl)benzamide
CID 21105138
(4-chlorophenyl)-(2-phenyl-1,3-benzoxazol-6-yl)methanone
CID 142481869
3-(6-bromo-1,3-benzoxazol-2-yl)benzamide
CID 23025706
6-methyl-2-(3-methylphenyl)-1,3-benzoxazole
CID 17360080

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[2-(3-aminophenyl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol?
The IUPAC name of (1Z)-1-[2-(3-aminophenyl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol (CID 142246987) is (1Z)-1-[2-(3-aminophenyl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol.
What is the SMILES notation for (1Z)-1-[2-(3-aminophenyl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol?
The canonical SMILES for (1Z)-1-[2-(3-aminophenyl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol is C=C/C=C(\O)c1ccc2nc(-c3cccc(N)c3)oc2c1.
What is the InChIKey of (1Z)-1-[2-(3-aminophenyl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol?
The InChIKey is PLJJGQMCQQCWIL-TVPGTPATSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-2-4-15(20)11-7-8-14-16(10-11)21-17(19-14)12-5-3-6-13(18)9-12/h2-10,20H,1,18H2/b15-4-.
What are the key properties of (1Z)-1-[2-(3-aminophenyl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol?
(1Z)-1-[2-(3-aminophenyl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol has a molecular weight of 278.31 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[2-(3-aminophenyl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol is sourced from PubChem (CID 142246987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).