sodium (Z)-3-oxo-3-(4-phenoxyphenyl)prop-1-en-1-olate

C15H11NaO3 — CID 155926154

IUPACsodium (Z)-3-oxo-3-(4-phenoxyphenyl)prop-1-en-1-olate
SMILESO=C(/C=C\[O-])c1ccc(Oc2ccccc2)cc1.[Na+]
InChIInChI=1S/C15H12O3.Na/c16-11-10-15(17)12-6-8-14(9-7-12)18-13-4-2-1-3-5-13;/h1-11,16H;/q;+1/p-1/b11-10-;
InChIKeySPGKUPXTQHXKBY-GMFCBQQYSA-M
MW262.24 g/mol
LogP-0.46
Rot. Bonds4

About sodium (Z)-3-oxo-3-(4-phenoxyphenyl)prop-1-en-1-olate

sodium (Z)-3-oxo-3-(4-phenoxyphenyl)prop-1-en-1-olate (PubChem CID 155926154) has the molecular formula C15H11NaO3 and a molecular weight of 262.24 g/mol. Its IUPAC name is sodium (Z)-3-oxo-3-(4-phenoxyphenyl)prop-1-en-1-olate.

Molecular Properties

Compound Namesodium (Z)-3-oxo-3-(4-phenoxyphenyl)prop-1-en-1-olate
PubChem CID155926154
Molecular FormulaC15H11NaO3
Molecular Weight262.24 g/mol
Exact Mass262.06
IUPAC Namesodium (Z)-3-oxo-3-(4-phenoxyphenyl)prop-1-en-1-olate
SMILESO=C(/C=C\[O-])c1ccc(Oc2ccccc2)cc1.[Na+]
InChIInChI=1S/C15H12O3.Na/c16-11-10-15(17)12-6-8-14(9-7-12)18-13-4-2-1-3-5-13;/h1-11,16H;/q;+1/p-1/b11-10-;
InChIKeySPGKUPXTQHXKBY-GMFCBQQYSA-M
XLogP-0.46
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(E)-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]phenyl]-1-(4-phenoxyphenyl)prop-2-en-1-one
CID 171358471
(E)-1-(4-phenoxyphenyl)-3-phenylprop-2-en-1-one
CID 5355679
(E)-3-(4-phenoxyphenyl)-1-phenylprop-2-en-1-one
CID 6440216
4-phenoxybenzoic acid;hydrochloride
CID 70385625
(E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
CID 17088000
(E)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
CID 39346442
(E)-but-2-enedioic acid;4-phenoxybenzamide
CID 68593915
4-phenoxybenzoyl bromide
CID 116924551
4-(4-phenoxyphenoxy)benzoyl fluoride
CID 19017949
ethane;[4-(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 142280871
(E)-3-(1H-imidazol-2-yl)-1-(4-phenoxyphenyl)prop-2-en-1-one
CID 18782918
2-[4-[4-(4-oxaldehydoylphenoxy)phenoxy]phenyl]-2-oxoacetaldehyde
CID 102006088

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-3-oxo-3-(4-phenoxyphenyl)prop-1-en-1-olate?
The IUPAC name of sodium (Z)-3-oxo-3-(4-phenoxyphenyl)prop-1-en-1-olate (CID 155926154) is sodium (Z)-3-oxo-3-(4-phenoxyphenyl)prop-1-en-1-olate.
What is the SMILES notation for sodium (Z)-3-oxo-3-(4-phenoxyphenyl)prop-1-en-1-olate?
The canonical SMILES for sodium (Z)-3-oxo-3-(4-phenoxyphenyl)prop-1-en-1-olate is O=C(/C=C\[O-])c1ccc(Oc2ccccc2)cc1.[Na+].
What is the InChIKey of sodium (Z)-3-oxo-3-(4-phenoxyphenyl)prop-1-en-1-olate?
The InChIKey is SPGKUPXTQHXKBY-GMFCBQQYSA-M. The full InChI is InChI=1S/C15H12O3.Na/c16-11-10-15(17)12-6-8-14(9-7-12)18-13-4-2-1-3-5-13;/h1-11,16H;/q;+1/p-1/b11-10-;.
What are the key properties of sodium (Z)-3-oxo-3-(4-phenoxyphenyl)prop-1-en-1-olate?
sodium (Z)-3-oxo-3-(4-phenoxyphenyl)prop-1-en-1-olate has a molecular weight of 262.24 g/mol, XLogP of -0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-3-oxo-3-(4-phenoxyphenyl)prop-1-en-1-olate is sourced from PubChem (CID 155926154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).