4-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid

C31H33ClN2O4 — CID 71167759

IUPAC4-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid
SMILESO=C(O)CCCOc1ccc2c(c1)C(=CCCN1CCC(c3ccc(Cl)cc3)CC1)c1cccnc1CO2
InChIInChI=1S/C31H33ClN2O4/c32-24-9-7-22(8-10-24)23-13-17-34(18-14-23)16-2-5-26-27-4-1-15-33-29(27)21-38-30-12-11-25(20-28(26)30)37-19-3-6-31(35)36/h1,4-5,7-12,15,20,23H,2-3,6,13-14,16-19,21H2,(H,35,36)
InChIKeyMFVXADVIWSIIHB-UHFFFAOYSA-N
MW533.07 g/mol
LogP6.57
Rot. Bonds9

About 4-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid

4-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid (PubChem CID 71167759) has the molecular formula C31H33ClN2O4 and a molecular weight of 533.07 g/mol. Its IUPAC name is 4-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid
PubChem CID71167759
Molecular FormulaC31H33ClN2O4
Molecular Weight533.07 g/mol
Exact Mass532.21
IUPAC Name4-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid
SMILESO=C(O)CCCOc1ccc2c(c1)C(=CCCN1CCC(c3ccc(Cl)cc3)CC1)c1cccnc1CO2
InChIInChI=1S/C31H33ClN2O4/c32-24-9-7-22(8-10-24)23-13-17-34(18-14-23)16-2-5-26-27-4-1-15-33-29(27)21-38-30-12-11-25(20-28(26)30)37-19-3-6-31(35)36/h1,4-5,7-12,15,20,23H,2-3,6,13-14,16-19,21H2,(H,35,36)
InChIKeyMFVXADVIWSIIHB-UHFFFAOYSA-N
XLogP6.57
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.07
LogP ≤ 56.57
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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Frequently Asked Questions

What is the IUPAC name of 4-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid?
The IUPAC name of 4-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid (CID 71167759) is 4-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid.
What is the SMILES notation for 4-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid?
The canonical SMILES for 4-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid is O=C(O)CCCOc1ccc2c(c1)C(=CCCN1CCC(c3ccc(Cl)cc3)CC1)c1cccnc1CO2.
What is the InChIKey of 4-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid?
The InChIKey is MFVXADVIWSIIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O4/c32-24-9-7-22(8-10-24)23-13-17-34(18-14-23)16-2-5-26-27-4-1-15-33-29(27)21-38-30-12-11-25(20-28(26)30)37-19-3-6-31(35)36/h1,4-5,7-12,15,20,23H,2-3,6,13-14,16-19,21H2,(H,35,36).
What are the key properties of 4-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid?
4-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid has a molecular weight of 533.07 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid is sourced from PubChem (CID 71167759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).