2-[3-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutylidene]acetic acid

C29H28O3 — CID 158870412

About 2-[3-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutylidene]acetic acid

2-[3-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutylidene]acetic acid (PubChem CID 158870412) has the molecular formula C29H28O3 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-[3-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutylidene]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutylidene]acetic acid
• PubChem CID: 158870412
• Molecular Formula: C29H28O3
• Molecular Weight: 424.54 g/mol
• Exact Mass: 424.20
• IUPAC Name: 2-[3-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutylidene]acetic acid
• SMILES: Cc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OC2CC(=CC(=O)O)C2)cc1
• InChI: InChI=1S/C29H28O3/c1-19-7-13-27-23(15-19)10-14-26(21-5-3-2-4-6-21)29(27)22-8-11-24(12-9-22)32-25-16-20(17-25)18-28(30)31/h2-9,11-13,15,18,25-26,29H,10,14,16-17H2,1H3,(H,30,31)/b20-18-/t25?,26-,29+/m1/s1
• InChIKey: IMENMHVLOYZYLE-XMCNIHHFSA-N
• XLogP: 6.41
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.54
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutylidene]acetic acid?

The IUPAC name of 2-[3-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutylidene]acetic acid (CID 158870412) is 2-[3-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutylidene]acetic acid.

What is the SMILES notation for 2-[3-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutylidene]acetic acid?

The canonical SMILES for 2-[3-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutylidene]acetic acid is Cc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OC2CC(=CC(=O)O)C2)cc1.

What is the InChIKey of 2-[3-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutylidene]acetic acid?

The InChIKey is IMENMHVLOYZYLE-XMCNIHHFSA-N. The full InChI is InChI=1S/C29H28O3/c1-19-7-13-27-23(15-19)10-14-26(21-5-3-2-4-6-21)29(27)22-8-11-24(12-9-22)32-25-16-20(17-25)18-28(30)31/h2-9,11-13,15,18,25-26,29H,10,14,16-17H2,1H3,(H,30,31)/b20-18-/t25?,26-,29+/m1/s1.

What are the key properties of 2-[3-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutylidene]acetic acid?

2-[3-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutylidene]acetic acid has a molecular weight of 424.54 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutylidene]acetic acid is sourced from PubChem (CID 158870412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).