sodium (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)but-2-enoate

C24H18NNaO6 — CID 139758202

IUPACsodium (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)but-2-enoate
SMILESCOc1ccc(C(=O)/C(Cc2cccnc2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.[Na+]
InChIInChI=1S/C24H19NO6.Na/c1-29-18-7-4-16(5-8-18)23(26)19(11-15-3-2-10-25-13-15)22(24(27)28)17-6-9-20-21(12-17)31-14-30-20;/h2-10,12-13H,11,14H2,1H3,(H,27,28);/q;+1/p-1/b22-19-;
InChIKeyKCIWPFZTBMQVHC-GXTSIBQPSA-M
MW439.40 g/mol
LogP-0.55
Rot. Bonds7

About sodium (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)but-2-enoate

sodium (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)but-2-enoate (PubChem CID 139758202) has the molecular formula C24H18NNaO6 and a molecular weight of 439.40 g/mol. Its IUPAC name is sodium (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)but-2-enoate.

Molecular Properties

Compound Namesodium (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)but-2-enoate
PubChem CID139758202
Molecular FormulaC24H18NNaO6
Molecular Weight439.40 g/mol
Exact Mass439.10
IUPAC Namesodium (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)but-2-enoate
SMILESCOc1ccc(C(=O)/C(Cc2cccnc2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.[Na+]
InChIInChI=1S/C24H19NO6.Na/c1-29-18-7-4-16(5-8-18)23(26)19(11-15-3-2-10-25-13-15)22(24(27)28)17-6-9-20-21(12-17)31-14-30-20;/h2-10,12-13H,11,14H2,1H3,(H,27,28);/q;+1/p-1/b22-19-;
InChIKeyKCIWPFZTBMQVHC-GXTSIBQPSA-M
XLogP-0.55
TPSA97.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate
CID 56947086
sodium (E)-4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate
CID 23705837
N-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 110360634
2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-propan-2-yloxyphenyl)methyl]but-2-enoic acid
CID 54556040
3-[(4-acetamidophenyl)methyl]-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 54143604
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate
CID 23705869
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6221147
(Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(2,4,5-trimethoxyphenyl)methyl]but-2-enoic acid
CID 10696917
(Z)-2,4-bis(1,3-benzodioxol-5-yl)-3-benzyl-4-oxobut-2-enoic acid
CID 10502742
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyridine-3-carboxylate
CID 9413749
(Z)-3-benzyl-2-(3-methoxyphenyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 10763625

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)but-2-enoate?
The IUPAC name of sodium (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)but-2-enoate (CID 139758202) is sodium (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)but-2-enoate.
What is the SMILES notation for sodium (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)but-2-enoate?
The canonical SMILES for sodium (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)but-2-enoate is COc1ccc(C(=O)/C(Cc2cccnc2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.[Na+].
What is the InChIKey of sodium (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)but-2-enoate?
The InChIKey is KCIWPFZTBMQVHC-GXTSIBQPSA-M. The full InChI is InChI=1S/C24H19NO6.Na/c1-29-18-7-4-16(5-8-18)23(26)19(11-15-3-2-10-25-13-15)22(24(27)28)17-6-9-20-21(12-17)31-14-30-20;/h2-10,12-13H,11,14H2,1H3,(H,27,28);/q;+1/p-1/b22-19-;.
What are the key properties of sodium (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)but-2-enoate?
sodium (Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)but-2-enoate has a molecular weight of 439.40 g/mol, XLogP of -0.55, 7 rotatable bonds, 0 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)-4-(4-methoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)but-2-enoate is sourced from PubChem (CID 139758202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).