1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidine-2-carboxylic acid

C28H31NO7S — CID 21090661

IUPAC1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidine-2-carboxylic acid
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(S(=O)(=O)N2CCC2C(=O)O)cc1
InChIInChI=1S/C28H31NO7S/c1-2-7-21-20-24(36-23-8-4-3-5-9-23)12-15-27(21)35-19-6-18-34-22-10-13-25(14-11-22)37(32,33)29-17-16-26(29)28(30)31/h3-5,8-15,20,26H,2,6-7,16-19H2,1H3,(H,30,31)
InChIKeyTVKOXQQJPSRSRH-UHFFFAOYSA-N
MW525.62 g/mol
LogP5.13
Rot. Bonds13

About 1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidine-2-carboxylic acid

1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidine-2-carboxylic acid (PubChem CID 21090661) has the molecular formula C28H31NO7S and a molecular weight of 525.62 g/mol. Its IUPAC name is 1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidine-2-carboxylic acid
PubChem CID21090661
Molecular FormulaC28H31NO7S
Molecular Weight525.62 g/mol
Exact Mass525.18
IUPAC Name1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidine-2-carboxylic acid
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(S(=O)(=O)N2CCC2C(=O)O)cc1
InChIInChI=1S/C28H31NO7S/c1-2-7-21-20-24(36-23-8-4-3-5-9-23)12-15-27(21)35-19-6-18-34-22-10-13-25(14-11-22)37(32,33)29-17-16-26(29)28(30)31/h3-5,8-15,20,26H,2,6-7,16-19H2,1H3,(H,30,31)
InChIKeyTVKOXQQJPSRSRH-UHFFFAOYSA-N
XLogP5.13
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidine-2-carboxylic acid?
The IUPAC name of 1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidine-2-carboxylic acid (CID 21090661) is 1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidine-2-carboxylic acid is CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(S(=O)(=O)N2CCC2C(=O)O)cc1.
What is the InChIKey of 1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidine-2-carboxylic acid?
The InChIKey is TVKOXQQJPSRSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO7S/c1-2-7-21-20-24(36-23-8-4-3-5-9-23)12-15-27(21)35-19-6-18-34-22-10-13-25(14-11-22)37(32,33)29-17-16-26(29)28(30)31/h3-5,8-15,20,26H,2,6-7,16-19H2,1H3,(H,30,31).
What are the key properties of 1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidine-2-carboxylic acid?
1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidine-2-carboxylic acid has a molecular weight of 525.62 g/mol, XLogP of 5.13, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidine-2-carboxylic acid is sourced from PubChem (CID 21090661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).