3-[[4-ethoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid

C36H47NO9 — CID 68501072

IUPAC3-[[4-ethoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
SMILESCCOc1ccc(COC2CN(C(=O)O)CCC2c2ccc(OCCCOCc3ccccc3OC)cc2)cc1OCCCOC
InChIInChI=1S/C36H47NO9/c1-4-43-33-16-11-27(23-34(33)45-22-7-19-40-2)25-46-35-24-37(36(38)39)18-17-31(35)28-12-14-30(15-13-28)44-21-8-20-42-26-29-9-5-6-10-32(29)41-3/h5-6,9-16,23,31,35H,4,7-8,17-22,24-26H2,1-3H3,(H,38,39)
InChIKeyBNNFOTIBNRULIQ-UHFFFAOYSA-N
MW637.77 g/mol
LogP6.55
Rot. Bonds19

About 3-[[4-ethoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid

3-[[4-ethoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid (PubChem CID 68501072) has the molecular formula C36H47NO9 and a molecular weight of 637.77 g/mol. Its IUPAC name is 3-[[4-ethoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-ethoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
PubChem CID68501072
Molecular FormulaC36H47NO9
Molecular Weight637.77 g/mol
Exact Mass637.33
IUPAC Name3-[[4-ethoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
SMILESCCOc1ccc(COC2CN(C(=O)O)CCC2c2ccc(OCCCOCc3ccccc3OC)cc2)cc1OCCCOC
InChIInChI=1S/C36H47NO9/c1-4-43-33-16-11-27(23-34(33)45-22-7-19-40-2)25-46-35-24-37(36(38)39)18-17-31(35)28-12-14-30(15-13-28)44-21-8-20-42-26-29-9-5-6-10-32(29)41-3/h5-6,9-16,23,31,35H,4,7-8,17-22,24-26H2,1-3H3,(H,38,39)
InChIKeyBNNFOTIBNRULIQ-UHFFFAOYSA-N
XLogP6.55
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.77
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[4-ethoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[4-ethoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid (CID 68501072) is 3-[[4-ethoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[4-ethoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[4-ethoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid is CCOc1ccc(COC2CN(C(=O)O)CCC2c2ccc(OCCCOCc3ccccc3OC)cc2)cc1OCCCOC.
What is the InChIKey of 3-[[4-ethoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?
The InChIKey is BNNFOTIBNRULIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47NO9/c1-4-43-33-16-11-27(23-34(33)45-22-7-19-40-2)25-46-35-24-37(36(38)39)18-17-31(35)28-12-14-30(15-13-28)44-21-8-20-42-26-29-9-5-6-10-32(29)41-3/h5-6,9-16,23,31,35H,4,7-8,17-22,24-26H2,1-3H3,(H,38,39).
What are the key properties of 3-[[4-ethoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?
3-[[4-ethoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid has a molecular weight of 637.77 g/mol, XLogP of 6.55, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-ethoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68501072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).