2-[5-[[3-ethoxy-4-[(2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C31H35NO8S — CID 73044315

About 2-[5-[[3-ethoxy-4-[(2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[5-[[3-ethoxy-4-[(2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 73044315) has the molecular formula C31H35NO8S and a molecular weight of 581.69 g/mol. Its IUPAC name is 2-[5-[[3-ethoxy-4-[(2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[3-ethoxy-4-[(2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 73044315
• Molecular Formula: C31H35NO8S
• Molecular Weight: 581.69 g/mol
• Exact Mass: 581.21
• IUPAC Name: 2-[5-[[3-ethoxy-4-[(2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
• SMILES: C=CCOc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(C=C3SC(=O)N(CC(=O)O)C3=O)cc1OCC)O2
• InChI: InChI=1S/C31H35NO8S/c1-7-13-38-27-18(3)19(4)28-22(20(27)5)11-12-31(6,40-28)17-39-23-10-9-21(14-24(23)37-8-2)15-25-29(35)32(16-26(33)34)30(36)41-25/h7,9-10,14-15H,1,8,11-13,16-17H2,2-6H3,(H,33,34)
• InChIKey: XNWWCSIZVUCPNT-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 111.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.69
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-ethoxy-4-[(2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[5-[[3-ethoxy-4-[(2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 73044315) is 2-[5-[[3-ethoxy-4-[(2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[5-[[3-ethoxy-4-[(2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[5-[[3-ethoxy-4-[(2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is C=CCOc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(C=C3SC(=O)N(CC(=O)O)C3=O)cc1OCC)O2.

What is the InChIKey of 2-[5-[[3-ethoxy-4-[(2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is XNWWCSIZVUCPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO8S/c1-7-13-38-27-18(3)19(4)28-22(20(27)5)11-12-31(6,40-28)17-39-23-10-9-21(14-24(23)37-8-2)15-25-29(35)32(16-26(33)34)30(36)41-25/h7,9-10,14-15H,1,8,11-13,16-17H2,2-6H3,(H,33,34).

What are the key properties of 2-[5-[[3-ethoxy-4-[(2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

2-[5-[[3-ethoxy-4-[(2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 581.69 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[3-ethoxy-4-[(2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 73044315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).