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

C23H23F3O2S — CID 14776667

IUPAC4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid
SMILESCC1(C)CC(C)(C)c2cc(/C(=C/c3ccc(C(=O)O)cc3)C(F)(F)F)ccc2S1
InChIInChI=1S/C23H23F3O2S/c1-21(2)13-22(3,4)29-19-10-9-16(12-18(19)21)17(23(24,25)26)11-14-5-7-15(8-6-14)20(27)28/h5-12H,13H2,1-4H3,(H,27,28)/b17-11-
InChIKeySYIQGBTULWYEQG-BOPFTXTBSA-N
MW420.50 g/mol
LogP7.04
Rot. Bonds3

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

4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid (PubChem CID 14776667) has the molecular formula C23H23F3O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid
PubChem CID14776667
Molecular FormulaC23H23F3O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid
SMILESCC1(C)CC(C)(C)c2cc(/C(=C/c3ccc(C(=O)O)cc3)C(F)(F)F)ccc2S1
InChIInChI=1S/C23H23F3O2S/c1-21(2)13-22(3,4)29-19-10-9-16(12-18(19)21)17(23(24,25)26)11-14-5-7-15(8-6-14)20(27)28/h5-12H,13H2,1-4H3,(H,27,28)/b17-11-
InChIKeySYIQGBTULWYEQG-BOPFTXTBSA-N
XLogP7.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.50
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid (CID 14776667) is 4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid is CC1(C)CC(C)(C)c2cc(/C(=C/c3ccc(C(=O)O)cc3)C(F)(F)F)ccc2S1.
What is the InChIKey of 4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid?
The InChIKey is SYIQGBTULWYEQG-BOPFTXTBSA-N. The full InChI is InChI=1S/C23H23F3O2S/c1-21(2)13-22(3,4)29-19-10-9-16(12-18(19)21)17(23(24,25)26)11-14-5-7-15(8-6-14)20(27)28/h5-12H,13H2,1-4H3,(H,27,28)/b17-11-.
What are the key properties of 4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid?
4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid has a molecular weight of 420.50 g/mol, XLogP of 7.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 14776667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).