2-[2-[2-chloro-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole

C27H26ClN2O2+ — CID 15962558

About 2-[2-[2-chloro-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole

2-[2-[2-chloro-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole (PubChem CID 15962558) has the molecular formula C27H26ClN2O2+ and a molecular weight of 445.97 g/mol. Its IUPAC name is 2-[2-[2-chloro-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[2-[2-chloro-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole
• PubChem CID: 15962558
• Molecular Formula: C27H26ClN2O2+
• Molecular Weight: 445.97 g/mol
• Exact Mass: 445.17
• IUPAC Name: 2-[2-[2-chloro-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole
• SMILES: CCN1C(=CC=C2CCC(C=Cc3oc4ccccc4[n+]3CC)=C2Cl)Oc2ccccc21
• InChI: InChI=1S/C27H26ClN2O2/c1-3-29-21-9-5-7-11-23(21)31-25(29)17-15-19-13-14-20(27(19)28)16-18-26-30(4-2)22-10-6-8-12-24(22)32-26/h5-12,15-18H,3-4,13-14H2,1-2H3/q+1
• InChIKey: PUQSKNVHGDILTE-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 29.49 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.97
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-chloro-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole?

The IUPAC name of 2-[2-[2-chloro-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole (CID 15962558) is 2-[2-[2-chloro-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole.

What is the SMILES notation for 2-[2-[2-chloro-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole?

The canonical SMILES for 2-[2-[2-chloro-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole is CCN1C(=CC=C2CCC(C=Cc3oc4ccccc4[n+]3CC)=C2Cl)Oc2ccccc21.

What is the InChIKey of 2-[2-[2-chloro-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole?

The InChIKey is PUQSKNVHGDILTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN2O2/c1-3-29-21-9-5-7-11-23(21)31-25(29)17-15-19-13-14-20(27(19)28)16-18-26-30(4-2)22-10-6-8-12-24(22)32-26/h5-12,15-18H,3-4,13-14H2,1-2H3/q+1.

What are the key properties of 2-[2-[2-chloro-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole?

2-[2-[2-chloro-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole has a molecular weight of 445.97 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-chloro-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole is sourced from PubChem (CID 15962558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).