3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid

C31H35NO7 — CID 22128318

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2ccc(OCCCOCc3ccccc3)cc2)C(OCc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C31H35NO7/c33-31(34)32-14-13-27(30(20-32)39-22-24-7-12-28-29(19-24)38-18-17-37-28)25-8-10-26(11-9-25)36-16-4-15-35-21-23-5-2-1-3-6-23/h1-3,5-12,19,27,30H,4,13-18,20-22H2,(H,33,34)
InChIKeyRWNUDWGNNPROKR-UHFFFAOYSA-N
MW533.62 g/mol
LogP5.50
Rot. Bonds11

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid

3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid (PubChem CID 22128318) has the molecular formula C31H35NO7 and a molecular weight of 533.62 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
PubChem CID22128318
Molecular FormulaC31H35NO7
Molecular Weight533.62 g/mol
Exact Mass533.24
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2ccc(OCCCOCc3ccccc3)cc2)C(OCc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C31H35NO7/c33-31(34)32-14-13-27(30(20-32)39-22-24-7-12-28-29(19-24)38-18-17-37-28)25-8-10-26(11-9-25)36-16-4-15-35-21-23-5-2-1-3-6-23/h1-3,5-12,19,27,30H,4,13-18,20-22H2,(H,33,34)
InChIKeyRWNUDWGNNPROKR-UHFFFAOYSA-N
XLogP5.50
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid (CID 22128318) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2ccc(OCCCOCc3ccccc3)cc2)C(OCc2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?
The InChIKey is RWNUDWGNNPROKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO7/c33-31(34)32-14-13-27(30(20-32)39-22-24-7-12-28-29(19-24)38-18-17-37-28)25-8-10-26(11-9-25)36-16-4-15-35-21-23-5-2-1-3-6-23/h1-3,5-12,19,27,30H,4,13-18,20-22H2,(H,33,34).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid has a molecular weight of 533.62 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 22128318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).