2-[2,3-dichloro-4-[3-ethoxy-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]butanal

C28H30Cl2F3NO3S — CID 143723845

IUPAC2-[2,3-dichloro-4-[3-ethoxy-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]butanal
SMILESCCOC(CCc1ccc(OC(C=O)CC)c(Cl)c1Cl)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C(C)C
InChIInChI=1S/C28H30Cl2F3NO3S/c1-5-20(15-35)37-21-13-9-17(23(29)24(21)30)10-14-22(36-6-2)26-25(16(3)4)34-27(38-26)18-7-11-19(12-8-18)28(31,32)33/h7-9,11-13,15-16,20,22H,5-6,10,14H2,1-4H3
InChIKeyOSPLEZZMQCOXDZ-UHFFFAOYSA-N
MW588.52 g/mol
LogP9.33
Rot. Bonds12

About 2-[2,3-dichloro-4-[3-ethoxy-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]butanal

2-[2,3-dichloro-4-[3-ethoxy-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]butanal (PubChem CID 143723845) has the molecular formula C28H30Cl2F3NO3S and a molecular weight of 588.52 g/mol. Its IUPAC name is 2-[2,3-dichloro-4-[3-ethoxy-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]butanal.

Molecular Properties

Compound Name2-[2,3-dichloro-4-[3-ethoxy-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]butanal
PubChem CID143723845
Molecular FormulaC28H30Cl2F3NO3S
Molecular Weight588.52 g/mol
Exact Mass587.13
IUPAC Name2-[2,3-dichloro-4-[3-ethoxy-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]butanal
SMILESCCOC(CCc1ccc(OC(C=O)CC)c(Cl)c1Cl)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C(C)C
InChIInChI=1S/C28H30Cl2F3NO3S/c1-5-20(15-35)37-21-13-9-17(23(29)24(21)30)10-14-22(36-6-2)26-25(16(3)4)34-27(38-26)18-7-11-19(12-8-18)28(31,32)33/h7-9,11-13,15-16,20,22H,5-6,10,14H2,1-4H3
InChIKeyOSPLEZZMQCOXDZ-UHFFFAOYSA-N
XLogP9.33
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.52
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dichloro-4-[3-ethoxy-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]butanal?
The IUPAC name of 2-[2,3-dichloro-4-[3-ethoxy-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]butanal (CID 143723845) is 2-[2,3-dichloro-4-[3-ethoxy-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]butanal.
What is the SMILES notation for 2-[2,3-dichloro-4-[3-ethoxy-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]butanal?
The canonical SMILES for 2-[2,3-dichloro-4-[3-ethoxy-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]butanal is CCOC(CCc1ccc(OC(C=O)CC)c(Cl)c1Cl)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C(C)C.
What is the InChIKey of 2-[2,3-dichloro-4-[3-ethoxy-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]butanal?
The InChIKey is OSPLEZZMQCOXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2F3NO3S/c1-5-20(15-35)37-21-13-9-17(23(29)24(21)30)10-14-22(36-6-2)26-25(16(3)4)34-27(38-26)18-7-11-19(12-8-18)28(31,32)33/h7-9,11-13,15-16,20,22H,5-6,10,14H2,1-4H3.
What are the key properties of 2-[2,3-dichloro-4-[3-ethoxy-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]butanal?
2-[2,3-dichloro-4-[3-ethoxy-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]butanal has a molecular weight of 588.52 g/mol, XLogP of 9.33, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dichloro-4-[3-ethoxy-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]butanal is sourced from PubChem (CID 143723845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).