sodium (E)-3-(2-phenylphenyl)prop-2-enoate

C15H11NaO2 — CID 171935641

IUPACsodium (E)-3-(2-phenylphenyl)prop-2-enoate
SMILESO=C([O-])/C=C/c1ccccc1-c1ccccc1.[Na+]
InChIInChI=1S/C15H12O2.Na/c16-15(17)11-10-13-8-4-5-9-14(13)12-6-2-1-3-7-12;/h1-11H,(H,16,17);/q;+1/p-1/b11-10+;
InChIKeyNGYJNTTZBNODMH-ASTDGNLGSA-M
MW246.24 g/mol
LogP-0.88
Rot. Bonds3

About sodium (E)-3-(2-phenylphenyl)prop-2-enoate

sodium (E)-3-(2-phenylphenyl)prop-2-enoate (PubChem CID 171935641) has the molecular formula C15H11NaO2 and a molecular weight of 246.24 g/mol. Its IUPAC name is sodium (E)-3-(2-phenylphenyl)prop-2-enoate.

Molecular Properties

Compound Namesodium (E)-3-(2-phenylphenyl)prop-2-enoate
PubChem CID171935641
Molecular FormulaC15H11NaO2
Molecular Weight246.24 g/mol
Exact Mass246.07
IUPAC Namesodium (E)-3-(2-phenylphenyl)prop-2-enoate
SMILESO=C([O-])/C=C/c1ccccc1-c1ccccc1.[Na+]
InChIInChI=1S/C15H12O2.Na/c16-15(17)11-10-13-8-4-5-9-14(13)12-6-2-1-3-7-12;/h1-11H,(H,16,17);/q;+1/p-1/b11-10+;
InChIKeyNGYJNTTZBNODMH-ASTDGNLGSA-M
XLogP-0.88
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 5-0.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2-phenylphenyl)prop-2-enoic acid
CID 19261531
disodium;3-[2-(2-carboxylatoethenyl)phenyl]prop-2-enoate
CID 163359031
1-phenyl-2-[(E)-2-(2-phenylphenyl)ethenyl]benzene
CID 13307769
1,2-bis[2-(2-phenylphenyl)ethenyl]benzene
CID 141477153
1-(2-iodoethenyl)-2-phenylbenzene
CID 54062221
sodium (Z)-3-phenylprop-2-enoate
CID 23717933
3-(2-pyridin-4-ylphenyl)prop-2-enoic acid
CID 175341488
N-hydroxy-5-(2-phenylphenyl)penta-2,4-dienamide
CID 173095645
(E)-3-(2,3-dichlorophenyl)prop-2-enoate
CID 2063719
(E)-3-[2-(3-bromophenyl)phenyl]prop-2-enoic acid
CID 22990266
(E)-3-(2-methyl-3-phenylphenyl)prop-2-enoic acid
CID 135366690
sodium;hydrogen carbonate;2-phenylphenol
CID 175078237

Frequently Asked Questions

What is the IUPAC name of sodium (E)-3-(2-phenylphenyl)prop-2-enoate?
The IUPAC name of sodium (E)-3-(2-phenylphenyl)prop-2-enoate (CID 171935641) is sodium (E)-3-(2-phenylphenyl)prop-2-enoate.
What is the SMILES notation for sodium (E)-3-(2-phenylphenyl)prop-2-enoate?
The canonical SMILES for sodium (E)-3-(2-phenylphenyl)prop-2-enoate is O=C([O-])/C=C/c1ccccc1-c1ccccc1.[Na+].
What is the InChIKey of sodium (E)-3-(2-phenylphenyl)prop-2-enoate?
The InChIKey is NGYJNTTZBNODMH-ASTDGNLGSA-M. The full InChI is InChI=1S/C15H12O2.Na/c16-15(17)11-10-13-8-4-5-9-14(13)12-6-2-1-3-7-12;/h1-11H,(H,16,17);/q;+1/p-1/b11-10+;.
What are the key properties of sodium (E)-3-(2-phenylphenyl)prop-2-enoate?
sodium (E)-3-(2-phenylphenyl)prop-2-enoate has a molecular weight of 246.24 g/mol, XLogP of -0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-3-(2-phenylphenyl)prop-2-enoate is sourced from PubChem (CID 171935641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).