3-[(4-carboxyphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate

C30H32NO8- — CID 22127304

IUPAC3-[(4-carboxyphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
SMILESO=C(O)c1ccc(COC2CN(C(=O)[O-])CC(O)C2c2ccc(OCCCOCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H33NO8/c32-26-17-31(30(35)36)18-27(39-20-22-7-9-24(10-8-22)29(33)34)28(26)23-11-13-25(14-12-23)38-16-4-15-37-19-21-5-2-1-3-6-21/h1-3,5-14,26-28,32H,4,15-20H2,(H,33,34)(H,35,36)/p-1
InChIKeyOQWIOACWIVONOE-UHFFFAOYSA-M
MW534.59 g/mol
LogP3.06
Rot. Bonds12

About 3-[(4-carboxyphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate

3-[(4-carboxyphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate (PubChem CID 22127304) has the molecular formula C30H32NO8- and a molecular weight of 534.59 g/mol. Its IUPAC name is 3-[(4-carboxyphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name3-[(4-carboxyphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
PubChem CID22127304
Molecular FormulaC30H32NO8-
Molecular Weight534.59 g/mol
Exact Mass534.21
IUPAC Name3-[(4-carboxyphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
SMILESO=C(O)c1ccc(COC2CN(C(=O)[O-])CC(O)C2c2ccc(OCCCOCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H33NO8/c32-26-17-31(30(35)36)18-27(39-20-22-7-9-24(10-8-22)29(33)34)28(26)23-11-13-25(14-12-23)38-16-4-15-37-19-21-5-2-1-3-6-21/h1-3,5-14,26-28,32H,4,15-20H2,(H,33,34)(H,35,36)/p-1
InChIKeyOQWIOACWIVONOE-UHFFFAOYSA-M
XLogP3.06
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethylphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22128293
3-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-[(4-propan-2-ylphenyl)methoxy]piperidine-1-carboxylate
CID 22126688
3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(trityloxymethyl)piperidine-1-carboxylate
CID 22126882
tert-butyl 3,5-bis[(4-chlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 76635115
3,5-bis[(3,5-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22128250
3-[(8-hydroxynaphthalen-2-yl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22128644
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylate
CID 22128190
3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22127405
4-[4-(3-phenylmethoxypropoxy)phenyl]-3-(1,2,3,4-tetrahydroquinolin-7-ylmethoxy)piperidine-1-carboxylate
CID 22128788
4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[6-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate
CID 22128128
tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 54514912
4-(2-phenylmethoxyethoxy)benzoic acid
CID 43532261

Frequently Asked Questions

What is the IUPAC name of 3-[(4-carboxyphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?
The IUPAC name of 3-[(4-carboxyphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate (CID 22127304) is 3-[(4-carboxyphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for 3-[(4-carboxyphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?
The canonical SMILES for 3-[(4-carboxyphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate is O=C(O)c1ccc(COC2CN(C(=O)[O-])CC(O)C2c2ccc(OCCCOCc3ccccc3)cc2)cc1.
What is the InChIKey of 3-[(4-carboxyphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?
The InChIKey is OQWIOACWIVONOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H33NO8/c32-26-17-31(30(35)36)18-27(39-20-22-7-9-24(10-8-22)29(33)34)28(26)23-11-13-25(14-12-23)38-16-4-15-37-19-21-5-2-1-3-6-21/h1-3,5-14,26-28,32H,4,15-20H2,(H,33,34)(H,35,36)/p-1.
What are the key properties of 3-[(4-carboxyphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?
3-[(4-carboxyphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate has a molecular weight of 534.59 g/mol, XLogP of 3.06, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carboxyphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 22127304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).