3-ethyl-2-[(1E,3E)-5-(3-ethyl-2H-1,3-benzoxazol-2-yl)penta-1,3-dienyl]-2H-1,3-benzoxazole

C23H26N2O2 — CID 58389374

IUPAC3-ethyl-2-[(1E,3E)-5-(3-ethyl-2H-1,3-benzoxazol-2-yl)penta-1,3-dienyl]-2H-1,3-benzoxazole
SMILESCCN1c2ccccc2OC1/C=C/C=C/CC1Oc2ccccc2N1CC
InChIInChI=1S/C23H26N2O2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-16,22-23H,3-4,17H2,1-2H3/b7-5+,16-6+
InChIKeyNRQKYTPOBMIHRW-YNNHOZKOSA-N
MW362.47 g/mol
LogP4.98
Rot. Bonds6

About 3-ethyl-2-[(1E,3E)-5-(3-ethyl-2H-1,3-benzoxazol-2-yl)penta-1,3-dienyl]-2H-1,3-benzoxazole

3-ethyl-2-[(1E,3E)-5-(3-ethyl-2H-1,3-benzoxazol-2-yl)penta-1,3-dienyl]-2H-1,3-benzoxazole (PubChem CID 58389374) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-ethyl-2-[(1E,3E)-5-(3-ethyl-2H-1,3-benzoxazol-2-yl)penta-1,3-dienyl]-2H-1,3-benzoxazole.

Molecular Properties

Compound Name3-ethyl-2-[(1E,3E)-5-(3-ethyl-2H-1,3-benzoxazol-2-yl)penta-1,3-dienyl]-2H-1,3-benzoxazole
PubChem CID58389374
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name3-ethyl-2-[(1E,3E)-5-(3-ethyl-2H-1,3-benzoxazol-2-yl)penta-1,3-dienyl]-2H-1,3-benzoxazole
SMILESCCN1c2ccccc2OC1/C=C/C=C/CC1Oc2ccccc2N1CC
InChIInChI=1S/C23H26N2O2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-16,22-23H,3-4,17H2,1-2H3/b7-5+,16-6+
InChIKeyNRQKYTPOBMIHRW-YNNHOZKOSA-N
XLogP4.98
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(1E,3E)-5-(3-ethyl-2H-1,3-benzoxazol-2-yl)penta-1,3-dienyl]-2H-1,3-benzoxazole?
The IUPAC name of 3-ethyl-2-[(1E,3E)-5-(3-ethyl-2H-1,3-benzoxazol-2-yl)penta-1,3-dienyl]-2H-1,3-benzoxazole (CID 58389374) is 3-ethyl-2-[(1E,3E)-5-(3-ethyl-2H-1,3-benzoxazol-2-yl)penta-1,3-dienyl]-2H-1,3-benzoxazole.
What is the SMILES notation for 3-ethyl-2-[(1E,3E)-5-(3-ethyl-2H-1,3-benzoxazol-2-yl)penta-1,3-dienyl]-2H-1,3-benzoxazole?
The canonical SMILES for 3-ethyl-2-[(1E,3E)-5-(3-ethyl-2H-1,3-benzoxazol-2-yl)penta-1,3-dienyl]-2H-1,3-benzoxazole is CCN1c2ccccc2OC1/C=C/C=C/CC1Oc2ccccc2N1CC.
What is the InChIKey of 3-ethyl-2-[(1E,3E)-5-(3-ethyl-2H-1,3-benzoxazol-2-yl)penta-1,3-dienyl]-2H-1,3-benzoxazole?
The InChIKey is NRQKYTPOBMIHRW-YNNHOZKOSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-16,22-23H,3-4,17H2,1-2H3/b7-5+,16-6+.
What are the key properties of 3-ethyl-2-[(1E,3E)-5-(3-ethyl-2H-1,3-benzoxazol-2-yl)penta-1,3-dienyl]-2H-1,3-benzoxazole?
3-ethyl-2-[(1E,3E)-5-(3-ethyl-2H-1,3-benzoxazol-2-yl)penta-1,3-dienyl]-2H-1,3-benzoxazole has a molecular weight of 362.47 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(1E,3E)-5-(3-ethyl-2H-1,3-benzoxazol-2-yl)penta-1,3-dienyl]-2H-1,3-benzoxazole is sourced from PubChem (CID 58389374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).