disodium;2-[carboxylato(phenyl)methoxy]-2-phenylacetate

C16H12Na2O5 — CID 91666684

IUPACdisodium;2-[carboxylato(phenyl)methoxy]-2-phenylacetate
SMILESO=C([O-])C(OC(C(=O)[O-])c1ccccc1)c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C16H14O5.2Na/c17-15(18)13(11-7-3-1-4-8-11)21-14(16(19)20)12-9-5-2-6-10-12;;/h1-10,13-14H,(H,17,18)(H,19,20);;/q;2*+1/p-2
InChIKeyKIITWJWETVBYCP-UHFFFAOYSA-L
MW330.25 g/mol
LogP-6.01
Rot. Bonds6

About disodium;2-[carboxylato(phenyl)methoxy]-2-phenylacetate

disodium;2-[carboxylato(phenyl)methoxy]-2-phenylacetate (PubChem CID 91666684) has the molecular formula C16H12Na2O5 and a molecular weight of 330.25 g/mol. Its IUPAC name is disodium;2-[carboxylato(phenyl)methoxy]-2-phenylacetate.

Molecular Properties

Compound Namedisodium;2-[carboxylato(phenyl)methoxy]-2-phenylacetate
PubChem CID91666684
Molecular FormulaC16H12Na2O5
Molecular Weight330.25 g/mol
Exact Mass330.05
IUPAC Namedisodium;2-[carboxylato(phenyl)methoxy]-2-phenylacetate
SMILESO=C([O-])C(OC(C(=O)[O-])c1ccccc1)c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C16H14O5.2Na/c17-15(18)13(11-7-3-1-4-8-11)21-14(16(19)20)12-9-5-2-6-10-12;;/h1-10,13-14H,(H,17,18)(H,19,20);;/q;2*+1/p-2
InChIKeyKIITWJWETVBYCP-UHFFFAOYSA-L
XLogP-6.01
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 5-6.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-2-phenylacetate
CID 4569340
2-phenyl-2-prop-2-enoxyacetate
CID 131736719
bis(2-(2-oxo-1,2-diphenylethoxy)-1,2-diphenylethanone);hydrate
CID 19854989
chloranium 2,2-diphenylacetate
CID 162326731
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195
(2S)-2-bromo-2-phenylacetate
CID 7000043
(2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenylacetate
CID 6920360
2-benzhydryloxy-2-phenylacetamide
CID 54041521
cesium 2-phenylpropanoate
CID 23721405
potassium 2-chloro-2-phenylacetate
CID 23694408
azanium 2-phenylpropanoate
CID 146635852
(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)acetic acid;hydrochloride
CID 66764263

Frequently Asked Questions

What is the IUPAC name of disodium;2-[carboxylato(phenyl)methoxy]-2-phenylacetate?
The IUPAC name of disodium;2-[carboxylato(phenyl)methoxy]-2-phenylacetate (CID 91666684) is disodium;2-[carboxylato(phenyl)methoxy]-2-phenylacetate.
What is the SMILES notation for disodium;2-[carboxylato(phenyl)methoxy]-2-phenylacetate?
The canonical SMILES for disodium;2-[carboxylato(phenyl)methoxy]-2-phenylacetate is O=C([O-])C(OC(C(=O)[O-])c1ccccc1)c1ccccc1.[Na+].[Na+].
What is the InChIKey of disodium;2-[carboxylato(phenyl)methoxy]-2-phenylacetate?
The InChIKey is KIITWJWETVBYCP-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H14O5.2Na/c17-15(18)13(11-7-3-1-4-8-11)21-14(16(19)20)12-9-5-2-6-10-12;;/h1-10,13-14H,(H,17,18)(H,19,20);;/q;2*+1/p-2.
What are the key properties of disodium;2-[carboxylato(phenyl)methoxy]-2-phenylacetate?
disodium;2-[carboxylato(phenyl)methoxy]-2-phenylacetate has a molecular weight of 330.25 g/mol, XLogP of -6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[carboxylato(phenyl)methoxy]-2-phenylacetate is sourced from PubChem (CID 91666684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).