5-[[4-[(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C31H33NO5S — CID 10554254

IUPAC5-[[4-[(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1c(C)c2c(c(C)c1OCc1ccccc1)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
InChIInChI=1S/C31H33NO5S/c1-19-20(2)28-25(21(3)27(19)35-17-23-8-6-5-7-9-23)14-15-31(4,37-28)18-36-24-12-10-22(11-13-24)16-26-29(33)32-30(34)38-26/h5-13,26H,14-18H2,1-4H3,(H,32,33,34)
InChIKeyPDLRMEVVAPMLSR-UHFFFAOYSA-N
MW531.67 g/mol
LogP6.25
Rot. Bonds8

About 5-[[4-[(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10554254) has the molecular formula C31H33NO5S and a molecular weight of 531.67 g/mol. Its IUPAC name is 5-[[4-[(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID10554254
Molecular FormulaC31H33NO5S
Molecular Weight531.67 g/mol
Exact Mass531.21
IUPAC Name5-[[4-[(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1c(C)c2c(c(C)c1OCc1ccccc1)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
InChIInChI=1S/C31H33NO5S/c1-19-20(2)28-25(21(3)27(19)35-17-23-8-6-5-7-9-23)14-15-31(4,37-28)18-36-24-12-10-22(11-13-24)16-26-29(33)32-30(34)38-26/h5-13,26H,14-18H2,1-4H3,(H,32,33,34)
InChIKeyPDLRMEVVAPMLSR-UHFFFAOYSA-N
XLogP6.25
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.67
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 10554254) is 5-[[4-[(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1c(C)c2c(c(C)c1OCc1ccccc1)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2.
What is the InChIKey of 5-[[4-[(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is PDLRMEVVAPMLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO5S/c1-19-20(2)28-25(21(3)27(19)35-17-23-8-6-5-7-9-23)14-15-31(4,37-28)18-36-24-12-10-22(11-13-24)16-26-29(33)32-30(34)38-26/h5-13,26H,14-18H2,1-4H3,(H,32,33,34).
What are the key properties of 5-[[4-[(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 531.67 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10554254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).