methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate

C29H33NO4 — CID 51049667

IUPACmethyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate
SMILESCOC(=O)c1cccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C29H33NO4/c1-33-28(31)23-10-8-15-27(22-23)34-21-9-18-30-19-16-26(17-20-30)29(32,24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-8,10-15,22,26,32H,9,16-21H2,1H3
InChIKeyQRHGBMONZOGJMO-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.89
Rot. Bonds9

About methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate

methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate (PubChem CID 51049667) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate
PubChem CID51049667
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Namemethyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate
SMILESCOC(=O)c1cccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C29H33NO4/c1-33-28(31)23-10-8-15-27(22-23)34-21-9-18-30-19-16-26(17-20-30)29(32,24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-8,10-15,22,26,32H,9,16-21H2,1H3
InChIKeyQRHGBMONZOGJMO-UHFFFAOYSA-N
XLogP4.89
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.89
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

methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate;2,2,2-trifluoroacetic acid
CID 53300849
bis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol;oxalic acid
CID 23036403
[1-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol
CID 44907120
[1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperidin-4-yl]-diphenylmethanol
CID 139814217
[1-[3-(4-bromo-3-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
CID 53300859
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
CID 53300854
3-[2-[4-(methoxymethyl)piperidin-1-yl]ethoxy]benzoic acid
CID 63971546
2-[4-[3-[4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-oxoacetic acid
CID 19983080
diphenyl-[1-[3-(4-pyridin-3-ylphenoxy)propyl]piperidin-4-yl]methanol
CID 51003630
bis[[1-[3-(3-acetylphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate
CID 88615259
3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63624650
1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone
CID 14407140

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate?
The IUPAC name of methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate (CID 51049667) is methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate.
What is the SMILES notation for methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate?
The canonical SMILES for methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate is COC(=O)c1cccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate?
The InChIKey is QRHGBMONZOGJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4/c1-33-28(31)23-10-8-15-27(22-23)34-21-9-18-30-19-16-26(17-20-30)29(32,24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-8,10-15,22,26,32H,9,16-21H2,1H3.
What are the key properties of methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate?
methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate has a molecular weight of 459.59 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate is sourced from PubChem (CID 51049667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).