5-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]pentanoate

C24H24N2O4 — CID 163966077

IUPAC5-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]pentanoate
SMILESCCN1C(=CC=Cc2oc3ccccc3[n+]2CCCCC(=O)[O-])Oc2ccccc21
InChIInChI=1S/C24H24N2O4/c1-2-25-18-10-3-5-12-20(18)29-22(25)14-9-15-23-26(17-8-7-16-24(27)28)19-11-4-6-13-21(19)30-23/h3-6,9-15H,2,7-8,16-17H2,1H3
InChIKeySLWVXIFWFQCXCU-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.41
Rot. Bonds8

About 5-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]pentanoate

5-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]pentanoate (PubChem CID 163966077) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 5-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]pentanoate.

Molecular Properties

Compound Name5-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]pentanoate
PubChem CID163966077
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name5-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]pentanoate
SMILESCCN1C(=CC=Cc2oc3ccccc3[n+]2CCCCC(=O)[O-])Oc2ccccc21
InChIInChI=1S/C24H24N2O4/c1-2-25-18-10-3-5-12-20(18)29-22(25)14-9-15-23-26(17-8-7-16-24(27)28)19-11-4-6-13-21(19)30-23/h3-6,9-15H,2,7-8,16-17H2,1H3
InChIKeySLWVXIFWFQCXCU-UHFFFAOYSA-N
XLogP3.41
TPSA69.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-heptyl-1,3-benzoxazol-3-ium
CID 58693324
5-[2-[3-[3-(4-carboxybutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]pentanoic acid
CID 102086761
3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole
CID 2762634
(2Z)-3-hexadecyl-2-[(E)-3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide
CID 131698808
3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole
CID 3147
3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propanoic acid
CID 18710783
trimethyl-[3-[(2Z)-2-[(E)-3-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium
CID 71484020
(2Z)-3-[(9E,12E)-octadeca-9,12-dienyl]-2-[(E)-3-[3-[(9E,12E)-octadeca-9,12-dienyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazole;trifluoromethanesulfonate
CID 172946439
3-(3-pyridin-1-ium-1-ylpropyl)-2-[7-[3-(3-pyridin-1-ium-1-ylpropyl)-1,3-benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzoxazole
CID 148649106
(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole
CID 14121356
2-[2-[(E)-[(5E)-3-ethyl-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;methane
CID 160538225
3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,3,4-trienylidene]-1,3-benzoxazole
CID 59984096

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]pentanoate?
The IUPAC name of 5-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]pentanoate (CID 163966077) is 5-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]pentanoate.
What is the SMILES notation for 5-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]pentanoate?
The canonical SMILES for 5-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]pentanoate is CCN1C(=CC=Cc2oc3ccccc3[n+]2CCCCC(=O)[O-])Oc2ccccc21.
What is the InChIKey of 5-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]pentanoate?
The InChIKey is SLWVXIFWFQCXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-2-25-18-10-3-5-12-20(18)29-22(25)14-9-15-23-26(17-8-7-16-24(27)28)19-11-4-6-13-21(19)30-23/h3-6,9-15H,2,7-8,16-17H2,1H3.
What are the key properties of 5-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]pentanoate?
5-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]pentanoate has a molecular weight of 404.47 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]pentanoate is sourced from PubChem (CID 163966077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).