(2E)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2H-1,3-benzoxazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole

C25H26N2O2 — CID 177435875

IUPAC(2E)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2H-1,3-benzoxazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole
SMILESCCN1/C(=C\C=C\C=C\C=C\C2Oc3ccccc3N2CC)Oc2ccccc21
InChIInChI=1S/C25H26N2O2/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25/h5-19,24H,3-4H2,1-2H3/b6-5+,9-7+,18-8+,25-19+
InChIKeyHFRACHBOPKBXQI-HOWAISFBSA-N
MW386.50 g/mol
LogP5.66
Rot. Bonds6

About (2E)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2H-1,3-benzoxazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole

(2E)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2H-1,3-benzoxazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole (PubChem CID 177435875) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is (2E)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2H-1,3-benzoxazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole.

Molecular Properties

Compound Name(2E)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2H-1,3-benzoxazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole
PubChem CID177435875
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name(2E)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2H-1,3-benzoxazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole
SMILESCCN1/C(=C\C=C\C=C\C=C\C2Oc3ccccc3N2CC)Oc2ccccc21
InChIInChI=1S/C25H26N2O2/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25/h5-19,24H,3-4H2,1-2H3/b6-5+,9-7+,18-8+,25-19+
InChIKeyHFRACHBOPKBXQI-HOWAISFBSA-N
XLogP5.66
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-2-[(1E,3E)-5-(3-ethyl-2H-1,3-benzoxazol-2-yl)penta-1,3-dienyl]-2H-1,3-benzoxazole
CID 58389374
3-ethyl-2-[(E)-2-piperidin-1-ylethenyl]-2H-1,3-benzoxazole
CID 89269771
3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole
CID 3147
ethyl 6-(3-ethyl-1,3-benzoxazol-2-ylidene)-2-isocyanohexa-2,4-dienoate
CID 54249326
(5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2306337
3-ethyl-2-[3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enylidene]-1,3-benzoxazole
CID 58274158
4-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 768647
2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-heptyl-1,3-benzoxazol-3-ium
CID 58693324
3-ethyl-2-[5-(3-ethyl-2H-1,3-benzoselenazol-2-yl)penta-2,4-dienylidene]-1,3-benzoselenazole
CID 163147517
(2Z)-2-(4-ethyl-2-oxo-1,4-benzoxazin-3-ylidene)acetic acid
CID 84817962
3-ethyl-2-[7-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-phenyl-1,3-benzoxazole
CID 123243456
2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid
CID 89493329

Frequently Asked Questions

What is the IUPAC name of (2E)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2H-1,3-benzoxazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole?
The IUPAC name of (2E)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2H-1,3-benzoxazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole (CID 177435875) is (2E)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2H-1,3-benzoxazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole.
What is the SMILES notation for (2E)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2H-1,3-benzoxazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole?
The canonical SMILES for (2E)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2H-1,3-benzoxazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole is CCN1/C(=C\C=C\C=C\C=C\C2Oc3ccccc3N2CC)Oc2ccccc21.
What is the InChIKey of (2E)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2H-1,3-benzoxazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole?
The InChIKey is HFRACHBOPKBXQI-HOWAISFBSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25/h5-19,24H,3-4H2,1-2H3/b6-5+,9-7+,18-8+,25-19+.
What are the key properties of (2E)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2H-1,3-benzoxazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole?
(2E)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2H-1,3-benzoxazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole has a molecular weight of 386.50 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2H-1,3-benzoxazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole is sourced from PubChem (CID 177435875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).