4-(4-fluorophenyl)-3-[(4-prop-2-enoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid

C26H26FNO4 — CID 22126951

IUPAC4-(4-fluorophenyl)-3-[(4-prop-2-enoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid
SMILESC=CCOc1cc(COC2CN(C(=O)O)CCC2c2ccc(F)cc2)cc2ccccc12
InChIInChI=1S/C26H26FNO4/c1-2-13-31-24-15-18(14-20-5-3-4-6-22(20)24)17-32-25-16-28(26(29)30)12-11-23(25)19-7-9-21(27)10-8-19/h2-10,14-15,23,25H,1,11-13,16-17H2,(H,29,30)
InChIKeyZJHPBDRGKNVOJA-UHFFFAOYSA-N
MW435.50 g/mol
LogP5.60
Rot. Bonds7

About 4-(4-fluorophenyl)-3-[(4-prop-2-enoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid

4-(4-fluorophenyl)-3-[(4-prop-2-enoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid (PubChem CID 22126951) has the molecular formula C26H26FNO4 and a molecular weight of 435.50 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-[(4-prop-2-enoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-[(4-prop-2-enoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid
PubChem CID22126951
Molecular FormulaC26H26FNO4
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC Name4-(4-fluorophenyl)-3-[(4-prop-2-enoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid
SMILESC=CCOc1cc(COC2CN(C(=O)O)CCC2c2ccc(F)cc2)cc2ccccc12
InChIInChI=1S/C26H26FNO4/c1-2-13-31-24-15-18(14-20-5-3-4-6-22(20)24)17-32-25-16-28(26(29)30)12-11-23(25)19-7-9-21(27)10-8-19/h2-10,14-15,23,25H,1,11-13,16-17H2,(H,29,30)
InChIKeyZJHPBDRGKNVOJA-UHFFFAOYSA-N
XLogP5.60
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-[(4-prop-2-enoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-(4-fluorophenyl)-3-[(4-prop-2-enoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid (CID 22126951) is 4-(4-fluorophenyl)-3-[(4-prop-2-enoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-3-[(4-prop-2-enoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-(4-fluorophenyl)-3-[(4-prop-2-enoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid is C=CCOc1cc(COC2CN(C(=O)O)CCC2c2ccc(F)cc2)cc2ccccc12.
What is the InChIKey of 4-(4-fluorophenyl)-3-[(4-prop-2-enoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid?
The InChIKey is ZJHPBDRGKNVOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO4/c1-2-13-31-24-15-18(14-20-5-3-4-6-22(20)24)17-32-25-16-28(26(29)30)12-11-23(25)19-7-9-21(27)10-8-19/h2-10,14-15,23,25H,1,11-13,16-17H2,(H,29,30).
What are the key properties of 4-(4-fluorophenyl)-3-[(4-prop-2-enoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid?
4-(4-fluorophenyl)-3-[(4-prop-2-enoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid has a molecular weight of 435.50 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-[(4-prop-2-enoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 22126951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).