disodium;4-[2-(4-carboxylatophenyl)ethenyl]benzoate

C16H10Na2O4 — CID 76562419

IUPACdisodium;4-[2-(4-carboxylatophenyl)ethenyl]benzoate
SMILESO=C([O-])c1ccc(C=Cc2ccc(C(=O)[O-])cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C16H12O4.2Na/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20;;/h1-10H,(H,17,18)(H,19,20);;/q;2*+1/p-2
InChIKeyFCPGQXIIVJOPQT-UHFFFAOYSA-L
MW312.23 g/mol
LogP-5.41
Rot. Bonds4

About disodium;4-[2-(4-carboxylatophenyl)ethenyl]benzoate

disodium;4-[2-(4-carboxylatophenyl)ethenyl]benzoate (PubChem CID 76562419) has the molecular formula C16H10Na2O4 and a molecular weight of 312.23 g/mol. Its IUPAC name is disodium;4-[2-(4-carboxylatophenyl)ethenyl]benzoate.

Molecular Properties

Compound Namedisodium;4-[2-(4-carboxylatophenyl)ethenyl]benzoate
PubChem CID76562419
Molecular FormulaC16H10Na2O4
Molecular Weight312.23 g/mol
Exact Mass312.04
IUPAC Namedisodium;4-[2-(4-carboxylatophenyl)ethenyl]benzoate
SMILESO=C([O-])c1ccc(C=Cc2ccc(C(=O)[O-])cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C16H12O4.2Na/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20;;/h1-10H,(H,17,18)(H,19,20);;/q;2*+1/p-2
InChIKeyFCPGQXIIVJOPQT-UHFFFAOYSA-L
XLogP-5.41
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 5-5.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-[(E)-2-naphthalen-2-ylethenyl]benzoate
CID 67392194
azanium;sodium;terephthalate
CID 18352242
4-formylbenzoate
CID 4289537
disodium;ethene;terephthalate
CID 175257755
dipotassium;terephthalate
CID 25981
dilithium;terephthalate
CID 14361651
terephthalate;vanadium(4+)
CID 157213578
silver 4-ethenylbenzoate
CID 86649830
disodium;4-(4-carboxylatobenzoyl)benzoate
CID 20554629
4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 7918870
sodium 4-[(E)-2-(4-chlorophenyl)sulfonylethenyl]benzoate
CID 102342332
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586

Frequently Asked Questions

What is the IUPAC name of disodium;4-[2-(4-carboxylatophenyl)ethenyl]benzoate?
The IUPAC name of disodium;4-[2-(4-carboxylatophenyl)ethenyl]benzoate (CID 76562419) is disodium;4-[2-(4-carboxylatophenyl)ethenyl]benzoate.
What is the SMILES notation for disodium;4-[2-(4-carboxylatophenyl)ethenyl]benzoate?
The canonical SMILES for disodium;4-[2-(4-carboxylatophenyl)ethenyl]benzoate is O=C([O-])c1ccc(C=Cc2ccc(C(=O)[O-])cc2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;4-[2-(4-carboxylatophenyl)ethenyl]benzoate?
The InChIKey is FCPGQXIIVJOPQT-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H12O4.2Na/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20;;/h1-10H,(H,17,18)(H,19,20);;/q;2*+1/p-2.
What are the key properties of disodium;4-[2-(4-carboxylatophenyl)ethenyl]benzoate?
disodium;4-[2-(4-carboxylatophenyl)ethenyl]benzoate has a molecular weight of 312.23 g/mol, XLogP of -5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[2-(4-carboxylatophenyl)ethenyl]benzoate is sourced from PubChem (CID 76562419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).