3-[[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid

C39H45NO8 — CID 22127074

About 3-[[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid

3-[[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid (PubChem CID 22127074) has the molecular formula C39H45NO8 and a molecular weight of 655.79 g/mol. Its IUPAC name is 3-[[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
• PubChem CID: 22127074
• Molecular Formula: C39H45NO8
• Molecular Weight: 655.79 g/mol
• Exact Mass: 655.31
• IUPAC Name: 3-[[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
• SMILES: CC1(C)OCC(COc2ccc3ccc(COC4CN(C(=O)O)CCC4c4ccc(OCCCOCc5ccccc5)cc4)cc3c2)O1
• InChI: InChI=1S/C39H45NO8/c1-39(2)47-27-35(48-39)26-45-34-16-11-30-10-9-29(21-32(30)22-34)25-46-37-23-40(38(41)42)18-17-36(37)31-12-14-33(15-13-31)44-20-6-19-43-24-28-7-4-3-5-8-28/h3-5,7-16,21-22,35-37H,6,17-20,23-27H2,1-2H3,(H,41,42)
• InChIKey: XOZFWIIJZRDWLB-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 95.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.79
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?

The IUPAC name of 3-[[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid (CID 22127074) is 3-[[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid is CC1(C)OCC(COc2ccc3ccc(COC4CN(C(=O)O)CCC4c4ccc(OCCCOCc5ccccc5)cc4)cc3c2)O1.

What is the InChIKey of 3-[[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?

The InChIKey is XOZFWIIJZRDWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45NO8/c1-39(2)47-27-35(48-39)26-45-34-16-11-30-10-9-29(21-32(30)22-34)25-46-37-23-40(38(41)42)18-17-36(37)31-12-14-33(15-13-31)44-20-6-19-43-24-28-7-4-3-5-8-28/h3-5,7-16,21-22,35-37H,6,17-20,23-27H2,1-2H3,(H,41,42).

What are the key properties of 3-[[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?

3-[[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid has a molecular weight of 655.79 g/mol, XLogP of 7.41, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 22127074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).