sodium 2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C15H11NaO4 — CID 23688231

IUPACsodium 2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C([O-])C1Oc2ccccc2OC1c1ccccc1.[Na+]
InChIInChI=1S/C15H12O4.Na/c16-15(17)14-13(10-6-2-1-3-7-10)18-11-8-4-5-9-12(11)19-14;/h1-9,13-14H,(H,16,17);/q;+1/p-1
InChIKeyIVBFKWFJEBZZEJ-UHFFFAOYSA-M
MW278.24 g/mol
LogP-1.68
Rot. Bonds2

About sodium 2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate

sodium 2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 23688231) has the molecular formula C15H11NaO4 and a molecular weight of 278.24 g/mol. Its IUPAC name is sodium 2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Namesodium 2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID23688231
Molecular FormulaC15H11NaO4
Molecular Weight278.24 g/mol
Exact Mass278.06
IUPAC Namesodium 2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C([O-])C1Oc2ccccc2OC1c1ccccc1.[Na+]
InChIInChI=1S/C15H12O4.Na/c16-15(17)14-13(10-6-2-1-3-7-10)18-11-8-4-5-9-12(11)19-14;/h1-9,13-14H,(H,16,17);/q;+1/p-1
InChIKeyIVBFKWFJEBZZEJ-UHFFFAOYSA-M
XLogP-1.68
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 5-1.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

sodium (2R,3R)-3-phenyloxirane-2-carboxylate
CID 23681615
2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 78428488
(2S,3S)-2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 10400920
(2-phenyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(4-phenylpiperazin-1-yl)methanone
CID 21413142
2-[4-(2-phenoxyethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 22687460
(2R,3S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757616
(2R,3R)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 92945651
(2R,3S)-2-phenyl-N-[(Z)-1-pyridin-4-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6559968
2-[4-(3,5-dimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 20991982
(2R,5R)-2-phenyl-1,3-thiazolidin-3-ium-5-carboxylate
CID 6941700
2-[(2R,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 14250425
(2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 1229687

Frequently Asked Questions

What is the IUPAC name of sodium 2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of sodium 2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 23688231) is sodium 2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for sodium 2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for sodium 2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate is O=C([O-])C1Oc2ccccc2OC1c1ccccc1.[Na+].
What is the InChIKey of sodium 2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is IVBFKWFJEBZZEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12O4.Na/c16-15(17)14-13(10-6-2-1-3-7-10)18-11-8-4-5-9-12(11)19-14;/h1-9,13-14H,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
sodium 2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 278.24 g/mol, XLogP of -1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 23688231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).