1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid

C29H33NO7S — CID 21090665

IUPAC1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCCCOc1ccc(S(=O)(=O)N2CCC2C(=O)O)cc1
InChIInChI=1S/C29H33NO7S/c1-2-8-22-21-25(37-24-9-4-3-5-10-24)13-16-28(22)36-20-7-6-19-35-23-11-14-26(15-12-23)38(33,34)30-18-17-27(30)29(31)32/h3-5,9-16,21,27H,2,6-8,17-20H2,1H3,(H,31,32)
InChIKeyZHDRYLXTDAPYLB-UHFFFAOYSA-N
MW539.65 g/mol
LogP5.52
Rot. Bonds14

About 1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid

1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid (PubChem CID 21090665) has the molecular formula C29H33NO7S and a molecular weight of 539.65 g/mol. Its IUPAC name is 1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid
PubChem CID21090665
Molecular FormulaC29H33NO7S
Molecular Weight539.65 g/mol
Exact Mass539.20
IUPAC Name1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCCCOc1ccc(S(=O)(=O)N2CCC2C(=O)O)cc1
InChIInChI=1S/C29H33NO7S/c1-2-8-22-21-25(37-24-9-4-3-5-10-24)13-16-28(22)36-20-7-6-19-35-23-11-14-26(15-12-23)38(33,34)30-18-17-27(30)29(31)32/h3-5,9-16,21,27H,2,6-8,17-20H2,1H3,(H,31,32)
InChIKeyZHDRYLXTDAPYLB-UHFFFAOYSA-N
XLogP5.52
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid?
The IUPAC name of 1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid (CID 21090665) is 1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid is CCCc1cc(Oc2ccccc2)ccc1OCCCCOc1ccc(S(=O)(=O)N2CCC2C(=O)O)cc1.
What is the InChIKey of 1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid?
The InChIKey is ZHDRYLXTDAPYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO7S/c1-2-8-22-21-25(37-24-9-4-3-5-10-24)13-16-28(22)36-20-7-6-19-35-23-11-14-26(15-12-23)38(33,34)30-18-17-27(30)29(31)32/h3-5,9-16,21,27H,2,6-8,17-20H2,1H3,(H,31,32).
What are the key properties of 1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid?
1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid has a molecular weight of 539.65 g/mol, XLogP of 5.52, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid is sourced from PubChem (CID 21090665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).