sodium;(E)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid;hydride

C29H30NNaO7 — CID 173284736

About sodium;(E)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid;hydride

sodium;(E)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid;hydride (PubChem CID 173284736) has the molecular formula C29H30NNaO7 and a molecular weight of 527.55 g/mol. Its IUPAC name is sodium;(E)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid;hydride.

Molecular Properties

• Compound Name: sodium;(E)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid;hydride
• PubChem CID: 173284736
• Molecular Formula: C29H30NNaO7
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.19
• IUPAC Name: sodium;(E)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid;hydride
• SMILES: COc1ccc(C(=O)/C(Cc2cccc(CN(C)C)c2)=C(/C(=O)O)c2cc(OC)c3c(c2)OCO3)cc1.[H-].[Na+]
• InChI: InChI=1S/C29H29NO7.Na.H/c1-30(2)16-19-7-5-6-18(12-19)13-23(27(31)20-8-10-22(34-3)11-9-20)26(29(32)33)21-14-24(35-4)28-25(15-21)36-17-37-28;;/h5-12,14-15H,13,16-17H2,1-4H3,(H,32,33);;/q;+1;-1/b26-23+
• InChIKey: UQYYVVGMOGRNFU-KYAAJVPUSA-N
• XLogP: 1.57
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;(E)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid;hydride?

The IUPAC name of sodium;(E)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid;hydride (CID 173284736) is sodium;(E)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid;hydride.

What is the SMILES notation for sodium;(E)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid;hydride?

The canonical SMILES for sodium;(E)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid;hydride is COc1ccc(C(=O)/C(Cc2cccc(CN(C)C)c2)=C(/C(=O)O)c2cc(OC)c3c(c2)OCO3)cc1.[H-].[Na+].

What is the InChIKey of sodium;(E)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid;hydride?

The InChIKey is UQYYVVGMOGRNFU-KYAAJVPUSA-N. The full InChI is InChI=1S/C29H29NO7.Na.H/c1-30(2)16-19-7-5-6-18(12-19)13-23(27(31)20-8-10-22(34-3)11-9-20)26(29(32)33)21-14-24(35-4)28-25(15-21)36-17-37-28;;/h5-12,14-15H,13,16-17H2,1-4H3,(H,32,33);;/q;+1;-1/b26-23+;;.

What are the key properties of sodium;(E)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid;hydride?

sodium;(E)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid;hydride has a molecular weight of 527.55 g/mol, XLogP of 1.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(E)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid;hydride is sourced from PubChem (CID 173284736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).