butyl 1-[[3-hydroxy-2-methoxy-6-(1-methylidene-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate

C27H32O5 — CID 118964846

About butyl 1-[[3-hydroxy-2-methoxy-6-(1-methylidene-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate

butyl 1-[[3-hydroxy-2-methoxy-6-(1-methylidene-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate (PubChem CID 118964846) has the molecular formula C27H32O5 and a molecular weight of 436.55 g/mol. Its IUPAC name is butyl 1-[[3-hydroxy-2-methoxy-6-(1-methylidene-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: butyl 1-[[3-hydroxy-2-methoxy-6-(1-methylidene-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate
• PubChem CID: 118964846
• Molecular Formula: C27H32O5
• Molecular Weight: 436.55 g/mol
• Exact Mass: 436.22
• IUPAC Name: butyl 1-[[3-hydroxy-2-methoxy-6-(1-methylidene-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate
• SMILES: C=C1CCc2c1cccc2-c1ccc(O)c(OC)c1OCC1(C(=O)OCCCC)CCC1
• InChI: InChI=1S/C27H32O5/c1-4-5-16-31-26(29)27(14-7-15-27)17-32-24-22(12-13-23(28)25(24)30-3)20-9-6-8-19-18(2)10-11-21(19)20/h6,8-9,12-13,28H,2,4-5,7,10-11,14-17H2,1,3H3
• InChIKey: YXFNULRRXIWTHQ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.55
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 1-[[3-hydroxy-2-methoxy-6-(1-methylidene-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate?

The IUPAC name of butyl 1-[[3-hydroxy-2-methoxy-6-(1-methylidene-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate (CID 118964846) is butyl 1-[[3-hydroxy-2-methoxy-6-(1-methylidene-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate.

What is the SMILES notation for butyl 1-[[3-hydroxy-2-methoxy-6-(1-methylidene-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate?

The canonical SMILES for butyl 1-[[3-hydroxy-2-methoxy-6-(1-methylidene-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate is C=C1CCc2c1cccc2-c1ccc(O)c(OC)c1OCC1(C(=O)OCCCC)CCC1.

What is the InChIKey of butyl 1-[[3-hydroxy-2-methoxy-6-(1-methylidene-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate?

The InChIKey is YXFNULRRXIWTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O5/c1-4-5-16-31-26(29)27(14-7-15-27)17-32-24-22(12-13-23(28)25(24)30-3)20-9-6-8-19-18(2)10-11-21(19)20/h6,8-9,12-13,28H,2,4-5,7,10-11,14-17H2,1,3H3.

What are the key properties of butyl 1-[[3-hydroxy-2-methoxy-6-(1-methylidene-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate?

butyl 1-[[3-hydroxy-2-methoxy-6-(1-methylidene-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate has a molecular weight of 436.55 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 1-[[3-hydroxy-2-methoxy-6-(1-methylidene-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 118964846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).