4-[(1R,2R,3R,4R)-2-acetyl-4-(6-formyloxynaphthalen-2-yl)-3-phenylcyclobutyl]benzoic acid

C30H24O5 — CID 155629627

About 4-[(1R,2R,3R,4R)-2-acetyl-4-(6-formyloxynaphthalen-2-yl)-3-phenylcyclobutyl]benzoic acid

4-[(1R,2R,3R,4R)-2-acetyl-4-(6-formyloxynaphthalen-2-yl)-3-phenylcyclobutyl]benzoic acid (PubChem CID 155629627) has the molecular formula C30H24O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is 4-[(1R,2R,3R,4R)-2-acetyl-4-(6-formyloxynaphthalen-2-yl)-3-phenylcyclobutyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R,2R,3R,4R)-2-acetyl-4-(6-formyloxynaphthalen-2-yl)-3-phenylcyclobutyl]benzoic acid
• PubChem CID: 155629627
• Molecular Formula: C30H24O5
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.16
• IUPAC Name: 4-[(1R,2R,3R,4R)-2-acetyl-4-(6-formyloxynaphthalen-2-yl)-3-phenylcyclobutyl]benzoic acid
• SMILES: CC(=O)[C@@H]1[C@H](c2ccccc2)[C@@H](c2ccc3cc(OC=O)ccc3c2)[C@H]1c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C30H24O5/c1-18(32)26-27(19-5-3-2-4-6-19)29(28(26)20-7-9-21(10-8-20)30(33)34)24-12-11-23-16-25(35-17-31)14-13-22(23)15-24/h2-17,26-29H,1H3,(H,33,34)/t26-,27+,28+,29-/m1/s1
• InChIKey: YPXMBKROXQUFKA-GIFPIDKJSA-N
• XLogP: 5.94
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R,3R,4R)-2-acetyl-4-(6-formyloxynaphthalen-2-yl)-3-phenylcyclobutyl]benzoic acid?

The IUPAC name of 4-[(1R,2R,3R,4R)-2-acetyl-4-(6-formyloxynaphthalen-2-yl)-3-phenylcyclobutyl]benzoic acid (CID 155629627) is 4-[(1R,2R,3R,4R)-2-acetyl-4-(6-formyloxynaphthalen-2-yl)-3-phenylcyclobutyl]benzoic acid.

What is the SMILES notation for 4-[(1R,2R,3R,4R)-2-acetyl-4-(6-formyloxynaphthalen-2-yl)-3-phenylcyclobutyl]benzoic acid?

The canonical SMILES for 4-[(1R,2R,3R,4R)-2-acetyl-4-(6-formyloxynaphthalen-2-yl)-3-phenylcyclobutyl]benzoic acid is CC(=O)[C@@H]1[C@H](c2ccccc2)[C@@H](c2ccc3cc(OC=O)ccc3c2)[C@H]1c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1R,2R,3R,4R)-2-acetyl-4-(6-formyloxynaphthalen-2-yl)-3-phenylcyclobutyl]benzoic acid?

The InChIKey is YPXMBKROXQUFKA-GIFPIDKJSA-N. The full InChI is InChI=1S/C30H24O5/c1-18(32)26-27(19-5-3-2-4-6-19)29(28(26)20-7-9-21(10-8-20)30(33)34)24-12-11-23-16-25(35-17-31)14-13-22(23)15-24/h2-17,26-29H,1H3,(H,33,34)/t26-,27+,28+,29-/m1/s1.

What are the key properties of 4-[(1R,2R,3R,4R)-2-acetyl-4-(6-formyloxynaphthalen-2-yl)-3-phenylcyclobutyl]benzoic acid?

4-[(1R,2R,3R,4R)-2-acetyl-4-(6-formyloxynaphthalen-2-yl)-3-phenylcyclobutyl]benzoic acid has a molecular weight of 464.52 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,2R,3R,4R)-2-acetyl-4-(6-formyloxynaphthalen-2-yl)-3-phenylcyclobutyl]benzoic acid is sourced from PubChem (CID 155629627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).