1-acetyl-2-[[(2Z)-3-ethyl-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-5-yl]amino]cyclopropane-1-carboxylate

C33H33N3O5 — CID 20618948

About 1-acetyl-2-[[(2Z)-3-ethyl-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-5-yl]amino]cyclopropane-1-carboxylate

1-acetyl-2-[[(2Z)-3-ethyl-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-5-yl]amino]cyclopropane-1-carboxylate (PubChem CID 20618948) has the molecular formula C33H33N3O5 and a molecular weight of 551.64 g/mol. Its IUPAC name is 1-acetyl-2-[[(2Z)-3-ethyl-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-5-yl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: 1-acetyl-2-[[(2Z)-3-ethyl-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-5-yl]amino]cyclopropane-1-carboxylate
• PubChem CID: 20618948
• Molecular Formula: C33H33N3O5
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.24
• IUPAC Name: 1-acetyl-2-[[(2Z)-3-ethyl-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-5-yl]amino]cyclopropane-1-carboxylate
• SMILES: CCC(/C=C1\Oc2ccc(NC3CC3(C(C)=O)C(=O)[O-])cc2N1CC)=C\c1oc2ccc3ccccc3c2[n+]1CC
• InChI: InChI=1S/C33H33N3O5/c1-5-21(17-30-36(7-3)31-24-11-9-8-10-22(24)12-14-27(31)41-30)16-29-35(6-2)25-18-23(13-15-26(25)40-29)34-28-19-33(28,20(4)37)32(38)39/h8-18,28,34H,5-7,19H2,1-4H3
• InChIKey: XQEUDOBTVKQJIY-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 98.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2-[[(2Z)-3-ethyl-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-5-yl]amino]cyclopropane-1-carboxylate?

The IUPAC name of 1-acetyl-2-[[(2Z)-3-ethyl-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-5-yl]amino]cyclopropane-1-carboxylate (CID 20618948) is 1-acetyl-2-[[(2Z)-3-ethyl-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-5-yl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for 1-acetyl-2-[[(2Z)-3-ethyl-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-5-yl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for 1-acetyl-2-[[(2Z)-3-ethyl-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-5-yl]amino]cyclopropane-1-carboxylate is CCC(/C=C1\Oc2ccc(NC3CC3(C(C)=O)C(=O)[O-])cc2N1CC)=C\c1oc2ccc3ccccc3c2[n+]1CC.

What is the InChIKey of 1-acetyl-2-[[(2Z)-3-ethyl-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-5-yl]amino]cyclopropane-1-carboxylate?

The InChIKey is XQEUDOBTVKQJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O5/c1-5-21(17-30-36(7-3)31-24-11-9-8-10-22(24)12-14-27(31)41-30)16-29-35(6-2)25-18-23(13-15-26(25)40-29)34-28-19-33(28,20(4)37)32(38)39/h8-18,28,34H,5-7,19H2,1-4H3.

What are the key properties of 1-acetyl-2-[[(2Z)-3-ethyl-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-5-yl]amino]cyclopropane-1-carboxylate?

1-acetyl-2-[[(2Z)-3-ethyl-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-5-yl]amino]cyclopropane-1-carboxylate has a molecular weight of 551.64 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-2-[[(2Z)-3-ethyl-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-5-yl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 20618948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).