(1S,3E)-1-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydroindene

C35H38O6 — CID 143780148

About (1S,3E)-1-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydroindene

(1S,3E)-1-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydroindene (PubChem CID 143780148) has the molecular formula C35H38O6 and a molecular weight of 554.68 g/mol. Its IUPAC name is (1S,3E)-1-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydroindene.

Molecular Properties

• Compound Name: (1S,3E)-1-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydroindene
• PubChem CID: 143780148
• Molecular Formula: C35H38O6
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.27
• IUPAC Name: (1S,3E)-1-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydroindene
• SMILES: C=C(/C=C\C(=C/C)\C=C1\c2cc(OC)cc(OC)c2[C@H](c2cc(OC)cc(OC)c2)C1c1ccc(OC)cc1)OC
• InChI: InChI=1S/C35H38O6/c1-9-23(11-10-22(2)36-3)16-30-31-20-29(40-7)21-32(41-8)35(31)34(25-17-27(38-5)19-28(18-25)39-6)33(30)24-12-14-26(37-4)15-13-24/h9-21,33-34H,2H2,1,3-8H3/b11-10-,23-9+,30-16-/t33?,34-/m1/s1
• InChIKey: DTANJNYZPDNZLA-XNGKQOABSA-N
• XLogP: 7.70
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3E)-1-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydroindene?

The IUPAC name of (1S,3E)-1-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydroindene (CID 143780148) is (1S,3E)-1-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydroindene.

What is the SMILES notation for (1S,3E)-1-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydroindene?

The canonical SMILES for (1S,3E)-1-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydroindene is C=C(/C=C\C(=C/C)\C=C1\c2cc(OC)cc(OC)c2[C@H](c2cc(OC)cc(OC)c2)C1c1ccc(OC)cc1)OC.

What is the InChIKey of (1S,3E)-1-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydroindene?

The InChIKey is DTANJNYZPDNZLA-XNGKQOABSA-N. The full InChI is InChI=1S/C35H38O6/c1-9-23(11-10-22(2)36-3)16-30-31-20-29(40-7)21-32(41-8)35(31)34(25-17-27(38-5)19-28(18-25)39-6)33(30)24-12-14-26(37-4)15-13-24/h9-21,33-34H,2H2,1,3-8H3/b11-10-,23-9+,30-16-/t33?,34-/m1/s1.

What are the key properties of (1S,3E)-1-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydroindene?

(1S,3E)-1-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydroindene has a molecular weight of 554.68 g/mol, XLogP of 7.70, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3E)-1-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydroindene is sourced from PubChem (CID 143780148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).