3-methoxy-4-[[7-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]naphthalen-1-yl]methyl]benzoic acid

C27H28O5 — CID 67896435

About 3-methoxy-4-[[7-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]naphthalen-1-yl]methyl]benzoic acid

3-methoxy-4-[[7-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]naphthalen-1-yl]methyl]benzoic acid (PubChem CID 67896435) has the molecular formula C27H28O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-methoxy-4-[[7-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]naphthalen-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-methoxy-4-[[7-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]naphthalen-1-yl]methyl]benzoic acid
• PubChem CID: 67896435
• Molecular Formula: C27H28O5
• Molecular Weight: 432.52 g/mol
• Exact Mass: 432.19
• IUPAC Name: 3-methoxy-4-[[7-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]naphthalen-1-yl]methyl]benzoic acid
• SMILES: COc1cc(C(=O)O)ccc1Cc1cccc2ccc(/C=C(/C)C(=O)OC(C)(C)C)cc12
• InChI: InChI=1S/C27H28O5/c1-17(26(30)32-27(2,3)4)13-18-9-10-19-7-6-8-20(23(19)14-18)15-21-11-12-22(25(28)29)16-24(21)31-5/h6-14,16H,15H2,1-5H3,(H,28,29)/b17-13-
• InChIKey: VGCDZPGAZXDYOA-LGMDPLHJSA-N
• XLogP: 5.88
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.52
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[7-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]naphthalen-1-yl]methyl]benzoic acid?

The IUPAC name of 3-methoxy-4-[[7-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]naphthalen-1-yl]methyl]benzoic acid (CID 67896435) is 3-methoxy-4-[[7-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]naphthalen-1-yl]methyl]benzoic acid.

What is the SMILES notation for 3-methoxy-4-[[7-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]naphthalen-1-yl]methyl]benzoic acid?

The canonical SMILES for 3-methoxy-4-[[7-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]naphthalen-1-yl]methyl]benzoic acid is COc1cc(C(=O)O)ccc1Cc1cccc2ccc(/C=C(/C)C(=O)OC(C)(C)C)cc12.

What is the InChIKey of 3-methoxy-4-[[7-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]naphthalen-1-yl]methyl]benzoic acid?

The InChIKey is VGCDZPGAZXDYOA-LGMDPLHJSA-N. The full InChI is InChI=1S/C27H28O5/c1-17(26(30)32-27(2,3)4)13-18-9-10-19-7-6-8-20(23(19)14-18)15-21-11-12-22(25(28)29)16-24(21)31-5/h6-14,16H,15H2,1-5H3,(H,28,29)/b17-13-.

What are the key properties of 3-methoxy-4-[[7-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]naphthalen-1-yl]methyl]benzoic acid?

3-methoxy-4-[[7-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]naphthalen-1-yl]methyl]benzoic acid has a molecular weight of 432.52 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[[7-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]naphthalen-1-yl]methyl]benzoic acid is sourced from PubChem (CID 67896435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).