(2R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid

C33H28O8 — CID 163249776

About (2R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid

(2R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid (PubChem CID 163249776) has the molecular formula C33H28O8 and a molecular weight of 552.58 g/mol. Its IUPAC name is (2R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid
• PubChem CID: 163249776
• Molecular Formula: C33H28O8
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.18
• IUPAC Name: (2R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid
• SMILES: COc1ccccc1C1C(C(=O)O)[C@@H](c2ccccc2OC)C1C(=O)Oc1ccccc1-c1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H28O8/c1-37-23-12-6-4-10-21(23)28-30(32(34)35)29(22-11-5-7-13-24(22)38-2)31(28)33(36)41-25-14-8-3-9-20(25)19-15-16-26-27(17-19)40-18-39-26/h3-17,28-31H,18H2,1-2H3,(H,34,35)/t28-,29?,30?,31?/m1/s1
• InChIKey: RDXHYTCLUANGDC-QKHPIMKLSA-N
• XLogP: 5.90
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid?

The IUPAC name of (2R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid (CID 163249776) is (2R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid.

What is the SMILES notation for (2R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid?

The canonical SMILES for (2R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid is COc1ccccc1C1C(C(=O)O)[C@@H](c2ccccc2OC)C1C(=O)Oc1ccccc1-c1ccc2c(c1)OCO2.

What is the InChIKey of (2R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid?

The InChIKey is RDXHYTCLUANGDC-QKHPIMKLSA-N. The full InChI is InChI=1S/C33H28O8/c1-37-23-12-6-4-10-21(23)28-30(32(34)35)29(22-11-5-7-13-24(22)38-2)31(28)33(36)41-25-14-8-3-9-20(25)19-15-16-26-27(17-19)40-18-39-26/h3-17,28-31H,18H2,1-2H3,(H,34,35)/t28-,29?,30?,31?/m1/s1.

What are the key properties of (2R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid?

(2R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 552.58 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 163249776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).