4-[3-chloro-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-4-fluoro-1,3-thiazolidine-2,5-dione

C27H25ClFNO5S — CID 22459122

IUPAC4-[3-chloro-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-4-fluoro-1,3-thiazolidine-2,5-dione
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2(F)NC(=O)SC2=O)cc1Cl
InChIInChI=1S/C27H25ClFNO5S/c1-2-7-18-16-21(35-20-8-4-3-5-9-20)11-13-23(18)33-14-6-15-34-24-12-10-19(17-22(24)28)27(29)25(31)36-26(32)30-27/h3-5,8-13,16-17H,2,6-7,14-15H2,1H3,(H,30,32)
InChIKeyAXZBBTZTZVSQRS-UHFFFAOYSA-N
MW530.02 g/mol
LogP7.04
Rot. Bonds11

About 4-[3-chloro-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-4-fluoro-1,3-thiazolidine-2,5-dione

4-[3-chloro-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-4-fluoro-1,3-thiazolidine-2,5-dione (PubChem CID 22459122) has the molecular formula C27H25ClFNO5S and a molecular weight of 530.02 g/mol. Its IUPAC name is 4-[3-chloro-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-4-fluoro-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name4-[3-chloro-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-4-fluoro-1,3-thiazolidine-2,5-dione
PubChem CID22459122
Molecular FormulaC27H25ClFNO5S
Molecular Weight530.02 g/mol
Exact Mass529.11
IUPAC Name4-[3-chloro-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-4-fluoro-1,3-thiazolidine-2,5-dione
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2(F)NC(=O)SC2=O)cc1Cl
InChIInChI=1S/C27H25ClFNO5S/c1-2-7-18-16-21(35-20-8-4-3-5-9-20)11-13-23(18)33-14-6-15-34-24-12-10-19(17-22(24)28)27(29)25(31)36-26(32)30-27/h3-5,8-13,16-17H,2,6-7,14-15H2,1H3,(H,30,32)
InChIKeyAXZBBTZTZVSQRS-UHFFFAOYSA-N
XLogP7.04
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.02
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-4-fluoro-1,3-thiazolidine-2,5-dione?
The IUPAC name of 4-[3-chloro-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-4-fluoro-1,3-thiazolidine-2,5-dione (CID 22459122) is 4-[3-chloro-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-4-fluoro-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 4-[3-chloro-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-4-fluoro-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 4-[3-chloro-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-4-fluoro-1,3-thiazolidine-2,5-dione is CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2(F)NC(=O)SC2=O)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-4-fluoro-1,3-thiazolidine-2,5-dione?
The InChIKey is AXZBBTZTZVSQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFNO5S/c1-2-7-18-16-21(35-20-8-4-3-5-9-20)11-13-23(18)33-14-6-15-34-24-12-10-19(17-22(24)28)27(29)25(31)36-26(32)30-27/h3-5,8-13,16-17H,2,6-7,14-15H2,1H3,(H,30,32).
What are the key properties of 4-[3-chloro-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-4-fluoro-1,3-thiazolidine-2,5-dione?
4-[3-chloro-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-4-fluoro-1,3-thiazolidine-2,5-dione has a molecular weight of 530.02 g/mol, XLogP of 7.04, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-4-fluoro-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 22459122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).