(2Z)-4-[2-(1,3-benzoxazol-2-yl)ethyl]cyclooct-2-ene-1,5-dione

C17H17NO3 — CID 154953932

IUPAC(2Z)-4-[2-(1,3-benzoxazol-2-yl)ethyl]cyclooct-2-ene-1,5-dione
SMILESO=C1/C=C\C(CCc2nc3ccccc3o2)C(=O)CCC1
InChIInChI=1S/C17H17NO3/c19-13-4-3-6-15(20)12(8-10-13)9-11-17-18-14-5-1-2-7-16(14)21-17/h1-2,5,7-8,10,12H,3-4,6,9,11H2/b10-8-
InChIKeyAJXCVURXYBNFEX-NTMALXAHSA-N
MW283.33 g/mol
LogP3.25
Rot. Bonds3

About (2Z)-4-[2-(1,3-benzoxazol-2-yl)ethyl]cyclooct-2-ene-1,5-dione

(2Z)-4-[2-(1,3-benzoxazol-2-yl)ethyl]cyclooct-2-ene-1,5-dione (PubChem CID 154953932) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2Z)-4-[2-(1,3-benzoxazol-2-yl)ethyl]cyclooct-2-ene-1,5-dione.

Molecular Properties

Compound Name(2Z)-4-[2-(1,3-benzoxazol-2-yl)ethyl]cyclooct-2-ene-1,5-dione
PubChem CID154953932
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(2Z)-4-[2-(1,3-benzoxazol-2-yl)ethyl]cyclooct-2-ene-1,5-dione
SMILESO=C1/C=C\C(CCc2nc3ccccc3o2)C(=O)CCC1
InChIInChI=1S/C17H17NO3/c19-13-4-3-6-15(20)12(8-10-13)9-11-17-18-14-5-1-2-7-16(14)21-17/h1-2,5,7-8,10,12H,3-4,6,9,11H2/b10-8-
InChIKeyAJXCVURXYBNFEX-NTMALXAHSA-N
XLogP3.25
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2Z)-4-[2-(1,3-benzoxazol-2-yl)ethyl]cyclooct-2-ene-1,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-piperidin-2-ylethyl)-1,3-benzoxazole
CID 62217382
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
1,3-benzoxazol-2-ylmethanesulfonic acid
CID 12745947
1-[5-[2-(1,3-benzoxazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853951
2-[3-(1,3-benzoxazol-2-yl)propanoylamino]-2-cyclopropylacetic acid
CID 119213480
2-pentyl-1,3-benzoxazole
CID 23425
2-(pyrrolidin-2-ylmethyl)-1,3-benzoxazole
CID 61372127
2-(3-piperidin-1-ylpropyl)-1,3-benzoxazole
CID 139877726
2-ethyl-1,3-benzoxazole
CID 23239
N-[2-(1,3-benzoxazol-2-yl)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 110741831
6-(1,3-benzoxazol-2-yl)hexanoic acid
CID 18979147
N-[3-(1,3-benzoxazol-2-yl)propyl]formamide
CID 87717717

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-[2-(1,3-benzoxazol-2-yl)ethyl]cyclooct-2-ene-1,5-dione?
The IUPAC name of (2Z)-4-[2-(1,3-benzoxazol-2-yl)ethyl]cyclooct-2-ene-1,5-dione (CID 154953932) is (2Z)-4-[2-(1,3-benzoxazol-2-yl)ethyl]cyclooct-2-ene-1,5-dione.
What is the SMILES notation for (2Z)-4-[2-(1,3-benzoxazol-2-yl)ethyl]cyclooct-2-ene-1,5-dione?
The canonical SMILES for (2Z)-4-[2-(1,3-benzoxazol-2-yl)ethyl]cyclooct-2-ene-1,5-dione is O=C1/C=C\C(CCc2nc3ccccc3o2)C(=O)CCC1.
What is the InChIKey of (2Z)-4-[2-(1,3-benzoxazol-2-yl)ethyl]cyclooct-2-ene-1,5-dione?
The InChIKey is AJXCVURXYBNFEX-NTMALXAHSA-N. The full InChI is InChI=1S/C17H17NO3/c19-13-4-3-6-15(20)12(8-10-13)9-11-17-18-14-5-1-2-7-16(14)21-17/h1-2,5,7-8,10,12H,3-4,6,9,11H2/b10-8-.
What are the key properties of (2Z)-4-[2-(1,3-benzoxazol-2-yl)ethyl]cyclooct-2-ene-1,5-dione?
(2Z)-4-[2-(1,3-benzoxazol-2-yl)ethyl]cyclooct-2-ene-1,5-dione has a molecular weight of 283.33 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-[2-(1,3-benzoxazol-2-yl)ethyl]cyclooct-2-ene-1,5-dione is sourced from PubChem (CID 154953932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).