sodium 1-propyl-9H-xanthene-9-carboxylate

C17H15NaO3 — CID 23699687

IUPACsodium 1-propyl-9H-xanthene-9-carboxylate
SMILESCCCc1cccc2c1C(C(=O)[O-])c1ccccc1O2.[Na+]
InChIInChI=1S/C17H16O3.Na/c1-2-6-11-7-5-10-14-15(11)16(17(18)19)12-8-3-4-9-13(12)20-14;/h3-5,7-10,16H,2,6H2,1H3,(H,18,19);/q;+1/p-1
InChIKeyJCQHHWGDUXLFRD-UHFFFAOYSA-M
MW290.29 g/mol
LogP-0.37
Rot. Bonds3

About sodium 1-propyl-9H-xanthene-9-carboxylate

sodium 1-propyl-9H-xanthene-9-carboxylate (PubChem CID 23699687) has the molecular formula C17H15NaO3 and a molecular weight of 290.29 g/mol. Its IUPAC name is sodium 1-propyl-9H-xanthene-9-carboxylate.

Molecular Properties

Compound Namesodium 1-propyl-9H-xanthene-9-carboxylate
PubChem CID23699687
Molecular FormulaC17H15NaO3
Molecular Weight290.29 g/mol
Exact Mass290.09
IUPAC Namesodium 1-propyl-9H-xanthene-9-carboxylate
SMILESCCCc1cccc2c1C(C(=O)[O-])c1ccccc1O2.[Na+]
InChIInChI=1S/C17H16O3.Na/c1-2-6-11-7-5-10-14-15(11)16(17(18)19)12-8-3-4-9-13(12)20-14;/h3-5,7-10,16H,2,6H2,1H3,(H,18,19);/q;+1/p-1
InChIKeyJCQHHWGDUXLFRD-UHFFFAOYSA-M
XLogP-0.37
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5,6-Dimethylxanthenone-4-Acetic Acid
CID 123964
Splitomicin
CID 5269
3-Tolyl phenylacetate
CID 67146
6H-dibenzo(b,d)pyran-6-one
CID 16173
Xanthene-9-carboxylic acid
CID 65736
6-hydroxy-4-methyl-3-phenyl-2H-chromen-2-one
CID 688972
6-Methyl-4-phenyl-3,4-dihydrochromen-2-one
CID 3791643
2-Phenoxyphenylacetic acid
CID 141222
3-Phenyl-2-benzofuranone
CID 226652
alpha-Naphthyl butyrate
CID 76571
1-Naphthalenol, 1-benzoate
CID 69086
3,4-Dihydro-4-methyl-2H-1-benzopyran-2-one
CID 95550

Frequently Asked Questions

What is the IUPAC name of sodium 1-propyl-9H-xanthene-9-carboxylate?
The IUPAC name of sodium 1-propyl-9H-xanthene-9-carboxylate (CID 23699687) is sodium 1-propyl-9H-xanthene-9-carboxylate.
What is the SMILES notation for sodium 1-propyl-9H-xanthene-9-carboxylate?
The canonical SMILES for sodium 1-propyl-9H-xanthene-9-carboxylate is CCCc1cccc2c1C(C(=O)[O-])c1ccccc1O2.[Na+].
What is the InChIKey of sodium 1-propyl-9H-xanthene-9-carboxylate?
The InChIKey is JCQHHWGDUXLFRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16O3.Na/c1-2-6-11-7-5-10-14-15(11)16(17(18)19)12-8-3-4-9-13(12)20-14;/h3-5,7-10,16H,2,6H2,1H3,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 1-propyl-9H-xanthene-9-carboxylate?
sodium 1-propyl-9H-xanthene-9-carboxylate has a molecular weight of 290.29 g/mol, XLogP of -0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-propyl-9H-xanthene-9-carboxylate is sourced from PubChem (CID 23699687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).