sodium (Z)-2-(1,3-benzodioxol-5-yl)-3-(1H-imidazol-5-ylmethyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate

C22H17N2NaO6 — CID 139758207

IUPACsodium (Z)-2-(1,3-benzodioxol-5-yl)-3-(1H-imidazol-5-ylmethyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
SMILESCOc1ccc(C(=O)/C(Cc2cnc[nH]2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.[Na+]
InChIInChI=1S/C22H18N2O6.Na/c1-28-16-5-2-13(3-6-16)21(25)17(9-15-10-23-11-24-15)20(22(26)27)14-4-7-18-19(8-14)30-12-29-18;/h2-8,10-11H,9,12H2,1H3,(H,23,24)(H,26,27);/q;+1/p-1/b20-17-;
InChIKeyDDCPMGNTQATZJV-BZHDPTRRSA-M
MW428.38 g/mol
LogP-1.22
Rot. Bonds7

About sodium (Z)-2-(1,3-benzodioxol-5-yl)-3-(1H-imidazol-5-ylmethyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate

sodium (Z)-2-(1,3-benzodioxol-5-yl)-3-(1H-imidazol-5-ylmethyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate (PubChem CID 139758207) has the molecular formula C22H17N2NaO6 and a molecular weight of 428.38 g/mol. Its IUPAC name is sodium (Z)-2-(1,3-benzodioxol-5-yl)-3-(1H-imidazol-5-ylmethyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namesodium (Z)-2-(1,3-benzodioxol-5-yl)-3-(1H-imidazol-5-ylmethyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
PubChem CID139758207
Molecular FormulaC22H17N2NaO6
Molecular Weight428.38 g/mol
Exact Mass428.10
IUPAC Namesodium (Z)-2-(1,3-benzodioxol-5-yl)-3-(1H-imidazol-5-ylmethyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
SMILESCOc1ccc(C(=O)/C(Cc2cnc[nH]2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.[Na+]
InChIInChI=1S/C22H18N2O6.Na/c1-28-16-5-2-13(3-6-16)21(25)17(9-15-10-23-11-24-15)20(22(26)27)14-4-7-18-19(8-14)30-12-29-18;/h2-8,10-11H,9,12H2,1H3,(H,23,24)(H,26,27);/q;+1/p-1/b20-17-;
InChIKeyDDCPMGNTQATZJV-BZHDPTRRSA-M
XLogP-1.22
TPSA113.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium (Z)-2-(1,3-benzodioxol-5-yl)-3-(1H-imidazol-5-ylmethyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-2-(1,3-benzodioxol-5-yl)-3-(1H-imidazol-5-ylmethyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
The IUPAC name of sodium (Z)-2-(1,3-benzodioxol-5-yl)-3-(1H-imidazol-5-ylmethyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate (CID 139758207) is sodium (Z)-2-(1,3-benzodioxol-5-yl)-3-(1H-imidazol-5-ylmethyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for sodium (Z)-2-(1,3-benzodioxol-5-yl)-3-(1H-imidazol-5-ylmethyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
The canonical SMILES for sodium (Z)-2-(1,3-benzodioxol-5-yl)-3-(1H-imidazol-5-ylmethyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate is COc1ccc(C(=O)/C(Cc2cnc[nH]2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.[Na+].
What is the InChIKey of sodium (Z)-2-(1,3-benzodioxol-5-yl)-3-(1H-imidazol-5-ylmethyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
The InChIKey is DDCPMGNTQATZJV-BZHDPTRRSA-M. The full InChI is InChI=1S/C22H18N2O6.Na/c1-28-16-5-2-13(3-6-16)21(25)17(9-15-10-23-11-24-15)20(22(26)27)14-4-7-18-19(8-14)30-12-29-18;/h2-8,10-11H,9,12H2,1H3,(H,23,24)(H,26,27);/q;+1/p-1/b20-17-;.
What are the key properties of sodium (Z)-2-(1,3-benzodioxol-5-yl)-3-(1H-imidazol-5-ylmethyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
sodium (Z)-2-(1,3-benzodioxol-5-yl)-3-(1H-imidazol-5-ylmethyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate has a molecular weight of 428.38 g/mol, XLogP of -1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-2-(1,3-benzodioxol-5-yl)-3-(1H-imidazol-5-ylmethyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 139758207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).