(5Z)-5-[[4-[(6-butoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C29H32F3NO5S — CID 11845256

IUPAC(5Z)-5-[[4-[(6-butoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCOc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(/C=C3\SC(=O)NC3=O)cc1C(F)(F)F)O2
InChIInChI=1S/C29H32F3NO5S/c1-6-7-12-36-24-16(2)17(3)25-20(18(24)4)10-11-28(5,38-25)15-37-22-9-8-19(13-21(22)29(30,31)32)14-23-26(34)33-27(35)39-23/h8-9,13-14H,6-7,10-12,15H2,1-5H3,(H,33,34,35)/b23-14-
InChIKeyPLIOJBIDBYUPBK-UCQKPKSFSA-N
MW563.64 g/mol
LogP7.30
Rot. Bonds8

About (5Z)-5-[[4-[(6-butoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[(6-butoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 11845256) has the molecular formula C29H32F3NO5S and a molecular weight of 563.64 g/mol. Its IUPAC name is (5Z)-5-[[4-[(6-butoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[(6-butoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID11845256
Molecular FormulaC29H32F3NO5S
Molecular Weight563.64 g/mol
Exact Mass563.20
IUPAC Name(5Z)-5-[[4-[(6-butoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCOc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(/C=C3\SC(=O)NC3=O)cc1C(F)(F)F)O2
InChIInChI=1S/C29H32F3NO5S/c1-6-7-12-36-24-16(2)17(3)25-20(18(24)4)10-11-28(5,38-25)15-37-22-9-8-19(13-21(22)29(30,31)32)14-23-26(34)33-27(35)39-23/h8-9,13-14H,6-7,10-12,15H2,1-5H3,(H,33,34,35)/b23-14-
InChIKeyPLIOJBIDBYUPBK-UCQKPKSFSA-N
XLogP7.30
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(6-butoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[(6-butoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 11845256) is (5Z)-5-[[4-[(6-butoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[(6-butoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[(6-butoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCCCOc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(/C=C3\SC(=O)NC3=O)cc1C(F)(F)F)O2.
What is the InChIKey of (5Z)-5-[[4-[(6-butoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is PLIOJBIDBYUPBK-UCQKPKSFSA-N. The full InChI is InChI=1S/C29H32F3NO5S/c1-6-7-12-36-24-16(2)17(3)25-20(18(24)4)10-11-28(5,38-25)15-37-22-9-8-19(13-21(22)29(30,31)32)14-23-26(34)33-27(35)39-23/h8-9,13-14H,6-7,10-12,15H2,1-5H3,(H,33,34,35)/b23-14-.
What are the key properties of (5Z)-5-[[4-[(6-butoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[(6-butoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 563.64 g/mol, XLogP of 7.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(6-butoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11845256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).