N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide

C26H29NO6 — CID 159320222

IUPACN-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide
SMILESCOc1cc(/C=C2/C(C)=C(CC(=O)NCC3OCCO3)c3cc(C)ccc32)cc(OC)c1O
InChIInChI=1S/C26H29NO6/c1-15-5-6-18-19(10-17-11-22(30-3)26(29)23(12-17)31-4)16(2)20(21(18)9-15)13-24(28)27-14-25-32-7-8-33-25/h5-6,9-12,25,29H,7-8,13-14H2,1-4H3,(H,27,28)/b19-10-
InChIKeyHSPYAZDELRHNKZ-GRSHGNNSSA-N
MW451.52 g/mol
LogP3.92
Rot. Bonds7

About N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide

N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide (PubChem CID 159320222) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide
PubChem CID159320222
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC NameN-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide
SMILESCOc1cc(/C=C2/C(C)=C(CC(=O)NCC3OCCO3)c3cc(C)ccc32)cc(OC)c1O
InChIInChI=1S/C26H29NO6/c1-15-5-6-18-19(10-17-11-22(30-3)26(29)23(12-17)31-4)16(2)20(21(18)9-15)13-24(28)27-14-25-32-7-8-33-25/h5-6,9-12,25,29H,7-8,13-14H2,1-4H3,(H,27,28)/b19-10-
InChIKeyHSPYAZDELRHNKZ-GRSHGNNSSA-N
XLogP3.92
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide?
The IUPAC name of N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide (CID 159320222) is N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide.
What is the SMILES notation for N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide?
The canonical SMILES for N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide is COc1cc(/C=C2/C(C)=C(CC(=O)NCC3OCCO3)c3cc(C)ccc32)cc(OC)c1O.
What is the InChIKey of N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide?
The InChIKey is HSPYAZDELRHNKZ-GRSHGNNSSA-N. The full InChI is InChI=1S/C26H29NO6/c1-15-5-6-18-19(10-17-11-22(30-3)26(29)23(12-17)31-4)16(2)20(21(18)9-15)13-24(28)27-14-25-32-7-8-33-25/h5-6,9-12,25,29H,7-8,13-14H2,1-4H3,(H,27,28)/b19-10-.
What are the key properties of N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide?
N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide has a molecular weight of 451.52 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide is sourced from PubChem (CID 159320222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).