ethyl 1-cyclopropyl-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylate

C32H37NO4S — CID 67553182

IUPACethyl 1-cyclopropyl-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(S(=O)c2ccc(OCCCc3cccc(-c4ccccc4)c3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C32H37NO4S/c1-2-36-31(34)32(19-21-33(22-20-32)28-13-14-28)38(35)30-17-15-29(16-18-30)37-23-7-9-25-8-6-12-27(24-25)26-10-4-3-5-11-26/h3-6,8,10-12,15-18,24,28H,2,7,9,13-14,19-23H2,1H3
InChIKeyVLOIWUOGRFDBGE-UHFFFAOYSA-N
MW531.72 g/mol
LogP6.03
Rot. Bonds11

About ethyl 1-cyclopropyl-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylate

ethyl 1-cyclopropyl-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylate (PubChem CID 67553182) has the molecular formula C32H37NO4S and a molecular weight of 531.72 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylate
PubChem CID67553182
Molecular FormulaC32H37NO4S
Molecular Weight531.72 g/mol
Exact Mass531.24
IUPAC Nameethyl 1-cyclopropyl-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(S(=O)c2ccc(OCCCc3cccc(-c4ccccc4)c3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C32H37NO4S/c1-2-36-31(34)32(19-21-33(22-20-32)28-13-14-28)38(35)30-17-15-29(16-18-30)37-23-7-9-25-8-6-12-27(24-25)26-10-4-3-5-11-26/h3-6,8,10-12,15-18,24,28H,2,7,9,13-14,19-23H2,1H3
InChIKeyVLOIWUOGRFDBGE-UHFFFAOYSA-N
XLogP6.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.72
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylic acid
CID 67553122
4-[4-[3-[3-(4-aminophenyl)phenyl]propoxy]phenyl]sulfinyloxane-4-carboxamide
CID 142895523
1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide
CID 20620255
ethyl 1-(oxan-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 42120534
ethyl 1-cyclobutyl-4-(2-phenylethyl)piperidine-4-carboxylate
CID 26333828
ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
ethyl 1-[(3-phenylphenyl)methyl]cyclopent-3-ene-1-carboxylate
CID 171504806
ethyl 4-(3-phenylpropyl)-1-[(3R)-thiolan-3-yl]piperidine-4-carboxylate
CID 25386680
4-[4-[4-(2-methoxyethoxy)phenyl]phenyl]sulfinyl-1-(2-methoxyethyl)piperidine-4-carboxamide
CID 142845790
1-cyclopropyl-4-[4-[3-[3-(4-fluorophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide;4-[4-[3-[3-(4-fluorophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide;N-hydroxy-4-[4-[3-[3-[4-(trifluoromethoxy)phenyl]phenyl]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 159727464
4-[3-(4-butoxyphenyl)phenyl]butan-2-one
CID 167259415
1-cyclopropyl-N-hydroxy-4-[4-[3-(3-piperidin-1-ylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide
CID 20620249

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylate (CID 67553182) is ethyl 1-cyclopropyl-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylate is CCOC(=O)C1(S(=O)c2ccc(OCCCc3cccc(-c4ccccc4)c3)cc2)CCN(C2CC2)CC1.
What is the InChIKey of ethyl 1-cyclopropyl-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylate?
The InChIKey is VLOIWUOGRFDBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO4S/c1-2-36-31(34)32(19-21-33(22-20-32)28-13-14-28)38(35)30-17-15-29(16-18-30)37-23-7-9-25-8-6-12-27(24-25)26-10-4-3-5-11-26/h3-6,8,10-12,15-18,24,28H,2,7,9,13-14,19-23H2,1H3.
What are the key properties of ethyl 1-cyclopropyl-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylate?
ethyl 1-cyclopropyl-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylate has a molecular weight of 531.72 g/mol, XLogP of 6.03, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylate is sourced from PubChem (CID 67553182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).