(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole

C39H34ClN2O2+ — CID 91983546

About (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole

(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole (PubChem CID 91983546) has the molecular formula C39H34ClN2O2+ and a molecular weight of 598.17 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole
• PubChem CID: 91983546
• Molecular Formula: C39H34ClN2O2+
• Molecular Weight: 598.17 g/mol
• Exact Mass: 597.23
• IUPAC Name: (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole
• SMILES: CCN1/C(=C\C=C2/CCC(/C=C/c3[o+]c4ccc(-c5ccccc5)cc4n3CC)=C2Cl)Oc2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C39H34ClN2O2/c1-3-41-33-25-31(27-11-7-5-8-12-27)17-21-35(33)43-37(41)23-19-29-15-16-30(39(29)40)20-24-38-42(4-2)34-26-32(18-22-36(34)44-38)28-13-9-6-10-14-28/h5-14,17-26H,3-4,15-16H2,1-2H3/q+1
• InChIKey: HXQMOOWPAWMKCG-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 28.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.17
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole?

The IUPAC name of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole (CID 91983546) is (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole.

What is the SMILES notation for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole?

The canonical SMILES for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole is CCN1/C(=C\C=C2/CCC(/C=C/c3[o+]c4ccc(-c5ccccc5)cc4n3CC)=C2Cl)Oc2ccc(-c3ccccc3)cc21.

What is the InChIKey of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole?

The InChIKey is HXQMOOWPAWMKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34ClN2O2/c1-3-41-33-25-31(27-11-7-5-8-12-27)17-21-35(33)43-37(41)23-19-29-15-16-30(39(29)40)20-24-38-42(4-2)34-26-32(18-22-36(34)44-38)28-13-9-6-10-14-28/h5-14,17-26H,3-4,15-16H2,1-2H3/q+1.

What are the key properties of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole?

(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole has a molecular weight of 598.17 g/mol, XLogP of 10.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole is sourced from PubChem (CID 91983546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).