tert-butyl 4-[3-benzylsulfanyl-3-(3,5-dichlorocyclohexa-2,4-dien-1-yl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate

C29H29Cl2F3O3S — CID 163879335

IUPACtert-butyl 4-[3-benzylsulfanyl-3-(3,5-dichlorocyclohexa-2,4-dien-1-yl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate
SMILESCc1cc(C(=O)CC(SCc2ccccc2)(C2C=C(Cl)C=C(Cl)C2)C(F)(F)F)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C29H29Cl2F3O3S/c1-18-12-20(10-11-24(18)26(36)37-27(2,3)4)25(35)16-28(29(32,33)34,21-13-22(30)15-23(31)14-21)38-17-19-8-6-5-7-9-19/h5-13,15,21H,14,16-17H2,1-4H3
InChIKeyPRSRECQTYGYARZ-UHFFFAOYSA-N
MW585.52 g/mol
LogP9.02
Rot. Bonds8

About tert-butyl 4-[3-benzylsulfanyl-3-(3,5-dichlorocyclohexa-2,4-dien-1-yl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate

tert-butyl 4-[3-benzylsulfanyl-3-(3,5-dichlorocyclohexa-2,4-dien-1-yl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate (PubChem CID 163879335) has the molecular formula C29H29Cl2F3O3S and a molecular weight of 585.52 g/mol. Its IUPAC name is tert-butyl 4-[3-benzylsulfanyl-3-(3,5-dichlorocyclohexa-2,4-dien-1-yl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-[3-benzylsulfanyl-3-(3,5-dichlorocyclohexa-2,4-dien-1-yl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate
PubChem CID163879335
Molecular FormulaC29H29Cl2F3O3S
Molecular Weight585.52 g/mol
Exact Mass584.12
IUPAC Nametert-butyl 4-[3-benzylsulfanyl-3-(3,5-dichlorocyclohexa-2,4-dien-1-yl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate
SMILESCc1cc(C(=O)CC(SCc2ccccc2)(C2C=C(Cl)C=C(Cl)C2)C(F)(F)F)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C29H29Cl2F3O3S/c1-18-12-20(10-11-24(18)26(36)37-27(2,3)4)25(35)16-28(29(32,33)34,21-13-22(30)15-23(31)14-21)38-17-19-8-6-5-7-9-19/h5-13,15,21H,14,16-17H2,1-4H3
InChIKeyPRSRECQTYGYARZ-UHFFFAOYSA-N
XLogP9.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.52
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[3-benzylsulfanyl-3-(3,5-dichlorocyclohexa-2,4-dien-1-yl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate 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 tert-butyl 4-[3-benzylsulfanyl-3-(3,5-dichlorocyclohexa-2,4-dien-1-yl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate?
The IUPAC name of tert-butyl 4-[3-benzylsulfanyl-3-(3,5-dichlorocyclohexa-2,4-dien-1-yl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate (CID 163879335) is tert-butyl 4-[3-benzylsulfanyl-3-(3,5-dichlorocyclohexa-2,4-dien-1-yl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate.
What is the SMILES notation for tert-butyl 4-[3-benzylsulfanyl-3-(3,5-dichlorocyclohexa-2,4-dien-1-yl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate?
The canonical SMILES for tert-butyl 4-[3-benzylsulfanyl-3-(3,5-dichlorocyclohexa-2,4-dien-1-yl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate is Cc1cc(C(=O)CC(SCc2ccccc2)(C2C=C(Cl)C=C(Cl)C2)C(F)(F)F)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[3-benzylsulfanyl-3-(3,5-dichlorocyclohexa-2,4-dien-1-yl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate?
The InChIKey is PRSRECQTYGYARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2F3O3S/c1-18-12-20(10-11-24(18)26(36)37-27(2,3)4)25(35)16-28(29(32,33)34,21-13-22(30)15-23(31)14-21)38-17-19-8-6-5-7-9-19/h5-13,15,21H,14,16-17H2,1-4H3.
What are the key properties of tert-butyl 4-[3-benzylsulfanyl-3-(3,5-dichlorocyclohexa-2,4-dien-1-yl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate?
tert-butyl 4-[3-benzylsulfanyl-3-(3,5-dichlorocyclohexa-2,4-dien-1-yl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate has a molecular weight of 585.52 g/mol, XLogP of 9.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-benzylsulfanyl-3-(3,5-dichlorocyclohexa-2,4-dien-1-yl)-4,4,4-trifluorobutanoyl]-2-methylbenzoate is sourced from PubChem (CID 163879335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).