5-[[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]methyl]furan-2-carboxylic acid

C25H27NO4 — CID 89474418

IUPAC5-[[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]methyl]furan-2-carboxylic acid
SMILESCc1ccc(C(OC2CCN(Cc3ccc(C(=O)O)o3)CC2)c2ccccc2)cc1
InChIInChI=1S/C25H27NO4/c1-18-7-9-20(10-8-18)24(19-5-3-2-4-6-19)30-21-13-15-26(16-14-21)17-22-11-12-23(29-22)25(27)28/h2-12,21,24H,13-17H2,1H3,(H,27,28)
InChIKeySCVJZTUYXYTBNG-UHFFFAOYSA-N
MW405.49 g/mol
LogP5.06
Rot. Bonds7

About 5-[[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]methyl]furan-2-carboxylic acid

5-[[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]methyl]furan-2-carboxylic acid (PubChem CID 89474418) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is 5-[[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]methyl]furan-2-carboxylic acid
PubChem CID89474418
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name5-[[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]methyl]furan-2-carboxylic acid
SMILESCc1ccc(C(OC2CCN(Cc3ccc(C(=O)O)o3)CC2)c2ccccc2)cc1
InChIInChI=1S/C25H27NO4/c1-18-7-9-20(10-8-18)24(19-5-3-2-4-6-19)30-21-13-15-26(16-14-21)17-22-11-12-23(29-22)25(27)28/h2-12,21,24H,13-17H2,1H3,(H,27,28)
InChIKeySCVJZTUYXYTBNG-UHFFFAOYSA-N
XLogP5.06
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.49
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]methyl]furan-2-carboxylic acid (CID 89474418) is 5-[[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]methyl]furan-2-carboxylic acid is Cc1ccc(C(OC2CCN(Cc3ccc(C(=O)O)o3)CC2)c2ccccc2)cc1.
What is the InChIKey of 5-[[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]methyl]furan-2-carboxylic acid?
The InChIKey is SCVJZTUYXYTBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4/c1-18-7-9-20(10-8-18)24(19-5-3-2-4-6-19)30-21-13-15-26(16-14-21)17-22-11-12-23(29-22)25(27)28/h2-12,21,24H,13-17H2,1H3,(H,27,28).
What are the key properties of 5-[[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]methyl]furan-2-carboxylic acid?
5-[[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]methyl]furan-2-carboxylic acid has a molecular weight of 405.49 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 89474418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).