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

C29H33NO7S — CID 10174901

IUPAC(2R)-1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCCCOc1ccc(S(=O)(=O)N2CC[C@@H]2C(=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)/t27-/m1/s1
InChIKeyZHDRYLXTDAPYLB-HHHXNRCGSA-N
MW539.65 g/mol
LogP5.52
Rot. Bonds14

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

(2R)-1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid (PubChem CID 10174901) has the molecular formula C29H33NO7S and a molecular weight of 539.65 g/mol. Its IUPAC name is (2R)-1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid
PubChem CID10174901
Molecular FormulaC29H33NO7S
Molecular Weight539.65 g/mol
Exact Mass539.20
IUPAC Name(2R)-1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCCCOc1ccc(S(=O)(=O)N2CC[C@@H]2C(=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)/t27-/m1/s1
InChIKeyZHDRYLXTDAPYLB-HHHXNRCGSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid (CID 10174901) is (2R)-1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid is CCCc1cc(Oc2ccccc2)ccc1OCCCCOc1ccc(S(=O)(=O)N2CC[C@@H]2C(=O)O)cc1.
What is the InChIKey of (2R)-1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid?
The InChIKey is ZHDRYLXTDAPYLB-HHHXNRCGSA-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)/t27-/m1/s1.
What are the key properties of (2R)-1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid?
(2R)-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 (2R)-1-[4-[4-(4-phenoxy-2-propylphenoxy)butoxy]phenyl]sulfonylazetidine-2-carboxylic acid is sourced from PubChem (CID 10174901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).