methyl 3,5-dibromo-2-[[(5E)-4-methylidene-5-[(9-phenylcarbazol-3-yl)methylidene]-3-prop-2-enyl-1,3-oxazolidin-2-ylidene]amino]benzoate

C34H25Br2N3O3 — CID 89260002

About methyl 3,5-dibromo-2-[[(5E)-4-methylidene-5-[(9-phenylcarbazol-3-yl)methylidene]-3-prop-2-enyl-1,3-oxazolidin-2-ylidene]amino]benzoate

methyl 3,5-dibromo-2-[[(5E)-4-methylidene-5-[(9-phenylcarbazol-3-yl)methylidene]-3-prop-2-enyl-1,3-oxazolidin-2-ylidene]amino]benzoate (PubChem CID 89260002) has the molecular formula C34H25Br2N3O3 and a molecular weight of 683.40 g/mol. Its IUPAC name is methyl 3,5-dibromo-2-[[(5E)-4-methylidene-5-[(9-phenylcarbazol-3-yl)methylidene]-3-prop-2-enyl-1,3-oxazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: methyl 3,5-dibromo-2-[[(5E)-4-methylidene-5-[(9-phenylcarbazol-3-yl)methylidene]-3-prop-2-enyl-1,3-oxazolidin-2-ylidene]amino]benzoate
• PubChem CID: 89260002
• Molecular Formula: C34H25Br2N3O3
• Molecular Weight: 683.40 g/mol
• Exact Mass: 681.03
• IUPAC Name: methyl 3,5-dibromo-2-[[(5E)-4-methylidene-5-[(9-phenylcarbazol-3-yl)methylidene]-3-prop-2-enyl-1,3-oxazolidin-2-ylidene]amino]benzoate
• SMILES: C=CCn1c(=C)/c(=C\c2ccc3c(c2)c2ccccc2n3-c2ccccc2)o/c1=N\c1c(Br)cc(Br)cc1C(=O)OC
• InChI: InChI=1S/C34H25Br2N3O3/c1-4-16-38-21(2)31(42-34(38)37-32-27(33(40)41-3)19-23(35)20-28(32)36)18-22-14-15-30-26(17-22)25-12-8-9-13-29(25)39(30)24-10-6-5-7-11-24/h4-15,17-20H,1-2,16H2,3H3/b31-18+,37-34-
• InChIKey: WPWQCZHXPAOBGU-AIXMPESGSA-N
• XLogP: 7.15
• TPSA: 61.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.40
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dibromo-2-[[(5E)-4-methylidene-5-[(9-phenylcarbazol-3-yl)methylidene]-3-prop-2-enyl-1,3-oxazolidin-2-ylidene]amino]benzoate?

The IUPAC name of methyl 3,5-dibromo-2-[[(5E)-4-methylidene-5-[(9-phenylcarbazol-3-yl)methylidene]-3-prop-2-enyl-1,3-oxazolidin-2-ylidene]amino]benzoate (CID 89260002) is methyl 3,5-dibromo-2-[[(5E)-4-methylidene-5-[(9-phenylcarbazol-3-yl)methylidene]-3-prop-2-enyl-1,3-oxazolidin-2-ylidene]amino]benzoate.

What is the SMILES notation for methyl 3,5-dibromo-2-[[(5E)-4-methylidene-5-[(9-phenylcarbazol-3-yl)methylidene]-3-prop-2-enyl-1,3-oxazolidin-2-ylidene]amino]benzoate?

The canonical SMILES for methyl 3,5-dibromo-2-[[(5E)-4-methylidene-5-[(9-phenylcarbazol-3-yl)methylidene]-3-prop-2-enyl-1,3-oxazolidin-2-ylidene]amino]benzoate is C=CCn1c(=C)/c(=C\c2ccc3c(c2)c2ccccc2n3-c2ccccc2)o/c1=N\c1c(Br)cc(Br)cc1C(=O)OC.

What is the InChIKey of methyl 3,5-dibromo-2-[[(5E)-4-methylidene-5-[(9-phenylcarbazol-3-yl)methylidene]-3-prop-2-enyl-1,3-oxazolidin-2-ylidene]amino]benzoate?

The InChIKey is WPWQCZHXPAOBGU-AIXMPESGSA-N. The full InChI is InChI=1S/C34H25Br2N3O3/c1-4-16-38-21(2)31(42-34(38)37-32-27(33(40)41-3)19-23(35)20-28(32)36)18-22-14-15-30-26(17-22)25-12-8-9-13-29(25)39(30)24-10-6-5-7-11-24/h4-15,17-20H,1-2,16H2,3H3/b31-18+,37-34-.

What are the key properties of methyl 3,5-dibromo-2-[[(5E)-4-methylidene-5-[(9-phenylcarbazol-3-yl)methylidene]-3-prop-2-enyl-1,3-oxazolidin-2-ylidene]amino]benzoate?

methyl 3,5-dibromo-2-[[(5E)-4-methylidene-5-[(9-phenylcarbazol-3-yl)methylidene]-3-prop-2-enyl-1,3-oxazolidin-2-ylidene]amino]benzoate has a molecular weight of 683.40 g/mol, XLogP of 7.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3,5-dibromo-2-[[(5E)-4-methylidene-5-[(9-phenylcarbazol-3-yl)methylidene]-3-prop-2-enyl-1,3-oxazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 89260002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).