3,5-bis[(3,5-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid

C36H35Cl4NO6 — CID 22128250

IUPAC3,5-bis[(3,5-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CC(OCc2cc(Cl)cc(Cl)c2)C(c2ccc(OCCCOCc3ccccc3)cc2)C(OCc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C36H35Cl4NO6/c37-28-13-25(14-29(38)17-28)22-46-33-19-41(36(42)43)20-34(47-23-26-15-30(39)18-31(40)16-26)35(33)27-7-9-32(10-8-27)45-12-4-11-44-21-24-5-2-1-3-6-24/h1-3,5-10,13-18,33-35H,4,11-12,19-23H2,(H,42,43)
InChIKeyFDEGXLJYMSRMOS-UHFFFAOYSA-N
MW719.49 g/mol
LogP9.53
Rot. Bonds14

About 3,5-bis[(3,5-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid

3,5-bis[(3,5-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid (PubChem CID 22128250) has the molecular formula C36H35Cl4NO6 and a molecular weight of 719.49 g/mol. Its IUPAC name is 3,5-bis[(3,5-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3,5-bis[(3,5-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
PubChem CID22128250
Molecular FormulaC36H35Cl4NO6
Molecular Weight719.49 g/mol
Exact Mass717.12
IUPAC Name3,5-bis[(3,5-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CC(OCc2cc(Cl)cc(Cl)c2)C(c2ccc(OCCCOCc3ccccc3)cc2)C(OCc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C36H35Cl4NO6/c37-28-13-25(14-29(38)17-28)22-46-33-19-41(36(42)43)20-34(47-23-26-15-30(39)18-31(40)16-26)35(33)27-7-9-32(10-8-27)45-12-4-11-44-21-24-5-2-1-3-6-24/h1-3,5-10,13-18,33-35H,4,11-12,19-23H2,(H,42,43)
InChIKeyFDEGXLJYMSRMOS-UHFFFAOYSA-N
XLogP9.53
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.49
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3,5-bis[(4-chlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 76635115
5-[(3,5-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol;hydrochloride
CID 22127768
3-[(4-carboxyphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22127304
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-[(3-chloro-4-methoxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22126695
(3R,5S)-1-(dichloromethyl)-4-[4-(3-phenylmethoxypropoxy)phenyl]-3,5-bis[(3,4,5-trimethoxyphenyl)methoxy]piperidine
CID 57301032
3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(trityloxymethyl)piperidine-1-carboxylate
CID 22126882
3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22128195
3-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylic acid
CID 22127119
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid
CID 22126829
5-[(2,4-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol;hydrochloride
CID 22127981

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(3,5-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 3,5-bis[(3,5-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid (CID 22128250) is 3,5-bis[(3,5-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3,5-bis[(3,5-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3,5-bis[(3,5-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid is O=C(O)N1CC(OCc2cc(Cl)cc(Cl)c2)C(c2ccc(OCCCOCc3ccccc3)cc2)C(OCc2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of 3,5-bis[(3,5-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?
The InChIKey is FDEGXLJYMSRMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35Cl4NO6/c37-28-13-25(14-29(38)17-28)22-46-33-19-41(36(42)43)20-34(47-23-26-15-30(39)18-31(40)16-26)35(33)27-7-9-32(10-8-27)45-12-4-11-44-21-24-5-2-1-3-6-24/h1-3,5-10,13-18,33-35H,4,11-12,19-23H2,(H,42,43).
What are the key properties of 3,5-bis[(3,5-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?
3,5-bis[(3,5-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid has a molecular weight of 719.49 g/mol, XLogP of 9.53, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(3,5-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 22128250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).