methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate

C28H27NO5 — CID 143194939

About methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate

methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 143194939) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
• PubChem CID: 143194939
• Molecular Formula: C28H27NO5
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.19
• IUPAC Name: methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
• SMILES: COC(=O)c1ccc(C=C(COc2cccc3c2[nH]c2ccccc23)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C28H27NO5/c1-28(2,3)34-27(31)20(16-18-12-14-19(15-13-18)26(30)32-4)17-33-24-11-7-9-22-21-8-5-6-10-23(21)29-25(22)24/h5-16,29H,17H2,1-4H3
• InChIKey: IROJOXZLYYSTNS-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 77.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?

The IUPAC name of methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate (CID 143194939) is methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate.

What is the SMILES notation for methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?

The canonical SMILES for methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(C=C(COc2cccc3c2[nH]c2ccccc23)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?

The InChIKey is IROJOXZLYYSTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5/c1-28(2,3)34-27(31)20(16-18-12-14-19(15-13-18)26(30)32-4)17-33-24-11-7-9-22-21-8-5-6-10-23(21)29-25(22)24/h5-16,29H,17H2,1-4H3.

What are the key properties of methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?

methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 457.53 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 143194939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).