disodium;(Z)-2,3-bis(2-phenylethyl)but-2-enedioate

C20H18Na2O4 — CID 66648612

IUPACdisodium;(Z)-2,3-bis(2-phenylethyl)but-2-enedioate
SMILESO=C([O-])/C(CCc1ccccc1)=C(/CCc1ccccc1)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C20H20O4.2Na/c21-19(22)17(13-11-15-7-3-1-4-8-15)18(20(23)24)14-12-16-9-5-2-6-10-16;;/h1-10H,11-14H2,(H,21,22)(H,23,24);;/q;2*+1/p-2/b18-17-;;
InChIKeyHBMDIIJPIZEGPY-NSGFTINJSA-L
MW368.34 g/mol
LogP-4.94
Rot. Bonds8

About disodium;(Z)-2,3-bis(2-phenylethyl)but-2-enedioate

disodium;(Z)-2,3-bis(2-phenylethyl)but-2-enedioate (PubChem CID 66648612) has the molecular formula C20H18Na2O4 and a molecular weight of 368.34 g/mol. Its IUPAC name is disodium;(Z)-2,3-bis(2-phenylethyl)but-2-enedioate.

Molecular Properties

Compound Namedisodium;(Z)-2,3-bis(2-phenylethyl)but-2-enedioate
PubChem CID66648612
Molecular FormulaC20H18Na2O4
Molecular Weight368.34 g/mol
Exact Mass368.10
IUPAC Namedisodium;(Z)-2,3-bis(2-phenylethyl)but-2-enedioate
SMILESO=C([O-])/C(CCc1ccccc1)=C(/CCc1ccccc1)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C20H20O4.2Na/c21-19(22)17(13-11-15-7-3-1-4-8-15)18(20(23)24)14-12-16-9-5-2-6-10-16;;/h1-10H,11-14H2,(H,21,22)(H,23,24);;/q;2*+1/p-2/b18-17-;;
InChIKeyHBMDIIJPIZEGPY-NSGFTINJSA-L
XLogP-4.94
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 5-4.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lanthanum;3-phenylpropanoic acid
CID 174887955
2,3-dioxo-5-phenylpentanoic acid
CID 54131380
potassium 15-phenylpentadecanoate
CID 23717018
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
lithium 4-phenylbutanoate
CID 50923149
calcium bis(4-phenylbutanoate)
CID 11187721
disodium;bis(3-(4-phenylphenyl)propanoate);hydrate
CID 159268248
sodium (2Z)-2-(2-phenylethylhydrazinylidene)propanoate
CID 23699425
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
carbonic acid;3-phenylpropanamide
CID 174965682
N-hydroxy-3-[4-(2-phenylethyl)phenyl]propanamide
CID 22986796
ethane;3-phenylpropanoyl chloride
CID 90742356

Frequently Asked Questions

What is the IUPAC name of disodium;(Z)-2,3-bis(2-phenylethyl)but-2-enedioate?
The IUPAC name of disodium;(Z)-2,3-bis(2-phenylethyl)but-2-enedioate (CID 66648612) is disodium;(Z)-2,3-bis(2-phenylethyl)but-2-enedioate.
What is the SMILES notation for disodium;(Z)-2,3-bis(2-phenylethyl)but-2-enedioate?
The canonical SMILES for disodium;(Z)-2,3-bis(2-phenylethyl)but-2-enedioate is O=C([O-])/C(CCc1ccccc1)=C(/CCc1ccccc1)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(Z)-2,3-bis(2-phenylethyl)but-2-enedioate?
The InChIKey is HBMDIIJPIZEGPY-NSGFTINJSA-L. The full InChI is InChI=1S/C20H20O4.2Na/c21-19(22)17(13-11-15-7-3-1-4-8-15)18(20(23)24)14-12-16-9-5-2-6-10-16;;/h1-10H,11-14H2,(H,21,22)(H,23,24);;/q;2*+1/p-2/b18-17-;;.
What are the key properties of disodium;(Z)-2,3-bis(2-phenylethyl)but-2-enedioate?
disodium;(Z)-2,3-bis(2-phenylethyl)but-2-enedioate has a molecular weight of 368.34 g/mol, XLogP of -4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(Z)-2,3-bis(2-phenylethyl)but-2-enedioate is sourced from PubChem (CID 66648612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).