1-[[3-(furan-3-yl)-4-(5-phenylpentoxy)phenyl]methyl]azetidine-3-carboxylic acid

C26H29NO4 — CID 53237788

IUPAC1-[[3-(furan-3-yl)-4-(5-phenylpentoxy)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(OCCCCCc3ccccc3)c(-c3ccoc3)c2)C1
InChIInChI=1S/C26H29NO4/c28-26(29)23-17-27(18-23)16-21-10-11-25(24(15-21)22-12-14-30-19-22)31-13-6-2-5-9-20-7-3-1-4-8-20/h1,3-4,7-8,10-12,14-15,19,23H,2,5-6,9,13,16-18H2,(H,28,29)
InChIKeyMCUKDZKTHMVYRP-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.25
Rot. Bonds11

About 1-[[3-(furan-3-yl)-4-(5-phenylpentoxy)phenyl]methyl]azetidine-3-carboxylic acid

1-[[3-(furan-3-yl)-4-(5-phenylpentoxy)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 53237788) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 1-[[3-(furan-3-yl)-4-(5-phenylpentoxy)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(furan-3-yl)-4-(5-phenylpentoxy)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID53237788
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name1-[[3-(furan-3-yl)-4-(5-phenylpentoxy)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(OCCCCCc3ccccc3)c(-c3ccoc3)c2)C1
InChIInChI=1S/C26H29NO4/c28-26(29)23-17-27(18-23)16-21-10-11-25(24(15-21)22-12-14-30-19-22)31-13-6-2-5-9-20-7-3-1-4-8-20/h1,3-4,7-8,10-12,14-15,19,23H,2,5-6,9,13,16-18H2,(H,28,29)
InChIKeyMCUKDZKTHMVYRP-UHFFFAOYSA-N
XLogP5.25
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[[3-(furan-3-yl)-4-(5-phenylpentoxy)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(furan-3-yl)-4-(5-phenylpentoxy)phenyl]methyl]azetidine-3-carboxylic acid (CID 53237788) is 1-[[3-(furan-3-yl)-4-(5-phenylpentoxy)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(furan-3-yl)-4-(5-phenylpentoxy)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(furan-3-yl)-4-(5-phenylpentoxy)phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(OCCCCCc3ccccc3)c(-c3ccoc3)c2)C1.
What is the InChIKey of 1-[[3-(furan-3-yl)-4-(5-phenylpentoxy)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is MCUKDZKTHMVYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c28-26(29)23-17-27(18-23)16-21-10-11-25(24(15-21)22-12-14-30-19-22)31-13-6-2-5-9-20-7-3-1-4-8-20/h1,3-4,7-8,10-12,14-15,19,23H,2,5-6,9,13,16-18H2,(H,28,29).
What are the key properties of 1-[[3-(furan-3-yl)-4-(5-phenylpentoxy)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[3-(furan-3-yl)-4-(5-phenylpentoxy)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 419.52 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(furan-3-yl)-4-(5-phenylpentoxy)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 53237788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).