methyl 4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate

C24H25F3O2S — CID 14776665

IUPACmethyl 4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(/c2ccc3c(c2)C(C)(C)CC(C)(C)S3)C(F)(F)F)cc1
InChIInChI=1S/C24H25F3O2S/c1-22(2)14-23(3,4)30-20-11-10-17(13-19(20)22)18(24(25,26)27)12-15-6-8-16(9-7-15)21(28)29-5/h6-13H,14H2,1-5H3/b18-12-
InChIKeyGNGUSRAFVFGXTN-PDGQHHTCSA-N
MW434.52 g/mol
LogP7.13
Rot. Bonds3

About methyl 4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate

methyl 4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate (PubChem CID 14776665) has the molecular formula C24H25F3O2S and a molecular weight of 434.52 g/mol. Its IUPAC name is methyl 4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate
PubChem CID14776665
Molecular FormulaC24H25F3O2S
Molecular Weight434.52 g/mol
Exact Mass434.15
IUPAC Namemethyl 4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(/c2ccc3c(c2)C(C)(C)CC(C)(C)S3)C(F)(F)F)cc1
InChIInChI=1S/C24H25F3O2S/c1-22(2)14-23(3,4)30-20-11-10-17(13-19(20)22)18(24(25,26)27)12-15-6-8-16(9-7-15)21(28)29-5/h6-13H,14H2,1-5H3/b18-12-
InChIKeyGNGUSRAFVFGXTN-PDGQHHTCSA-N
XLogP7.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoate
CID 14776671
2-methyl-4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid
CID 11372430
1-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)-1-[[4-(trifluoromethoxy)benzoyl]amino]thiourea
CID 146403638
4-[(Z)-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
CID 69396200
methyl 4-[(E)-2-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)prop-1-enyl]benzoate
CID 70392657
methyl 4-[(E)-2-[3-(hydroxymethyl)-3-methyl-2H-1-benzofuran-5-yl]prop-1-enyl]benzoate
CID 15516639
methyl 4-[(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)methylideneamino]benzoate
CID 67760690
methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
CID 14726493
methyl 2,2,4,4-tetramethyl-3H-chromene-6-carboxylate
CID 22944033
4-[(E)-2-(5,5-dimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid
CID 18646291
(E)-3-phenyl-N-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-2-enamide
CID 170268189
4-[2-(3,5,5-trimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid
CID 54028710

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate (CID 14776665) is methyl 4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate is COC(=O)c1ccc(/C=C(/c2ccc3c(c2)C(C)(C)CC(C)(C)S3)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate?
The InChIKey is GNGUSRAFVFGXTN-PDGQHHTCSA-N. The full InChI is InChI=1S/C24H25F3O2S/c1-22(2)14-23(3,4)30-20-11-10-17(13-19(20)22)18(24(25,26)27)12-15-6-8-16(9-7-15)21(28)29-5/h6-13H,14H2,1-5H3/b18-12-.
What are the key properties of methyl 4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate?
methyl 4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate has a molecular weight of 434.52 g/mol, XLogP of 7.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate is sourced from PubChem (CID 14776665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).