sodium (2S)-2-(5-methyl-9-oxoxanthen-4-yl)propanoate

C17H13NaO4 — CID 90661326

IUPACsodium (2S)-2-(5-methyl-9-oxoxanthen-4-yl)propanoate
SMILESCc1cccc2c(=O)c3cccc([C@H](C)C(=O)[O-])c3oc12.[Na+]
InChIInChI=1S/C17H14O4.Na/c1-9-5-3-7-12-14(18)13-8-4-6-11(10(2)17(19)20)16(13)21-15(9)12;/h3-8,10H,1-2H3,(H,19,20);/q;+1/p-1/t10-;/m0./s1
InChIKeyMHGQDJBMDWNPRP-PPHPATTJSA-M
MW304.28 g/mol
LogP-0.89
Rot. Bonds2

About sodium (2S)-2-(5-methyl-9-oxoxanthen-4-yl)propanoate

sodium (2S)-2-(5-methyl-9-oxoxanthen-4-yl)propanoate (PubChem CID 90661326) has the molecular formula C17H13NaO4 and a molecular weight of 304.28 g/mol. Its IUPAC name is sodium (2S)-2-(5-methyl-9-oxoxanthen-4-yl)propanoate.

Molecular Properties

Compound Namesodium (2S)-2-(5-methyl-9-oxoxanthen-4-yl)propanoate
PubChem CID90661326
Molecular FormulaC17H13NaO4
Molecular Weight304.28 g/mol
Exact Mass304.07
IUPAC Namesodium (2S)-2-(5-methyl-9-oxoxanthen-4-yl)propanoate
SMILESCc1cccc2c(=O)c3cccc([C@H](C)C(=O)[O-])c3oc12.[Na+]
InChIInChI=1S/C17H14O4.Na/c1-9-5-3-7-12-14(18)13-8-4-6-11(10(2)17(19)20)16(13)21-15(9)12;/h3-8,10H,1-2H3,(H,19,20);/q;+1/p-1/t10-;/m0./s1
InChIKeyMHGQDJBMDWNPRP-PPHPATTJSA-M
XLogP-0.89
TPSA70.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-(5-methyl-9-oxoxanthen-4-yl)propanoate?
The IUPAC name of sodium (2S)-2-(5-methyl-9-oxoxanthen-4-yl)propanoate (CID 90661326) is sodium (2S)-2-(5-methyl-9-oxoxanthen-4-yl)propanoate.
What is the SMILES notation for sodium (2S)-2-(5-methyl-9-oxoxanthen-4-yl)propanoate?
The canonical SMILES for sodium (2S)-2-(5-methyl-9-oxoxanthen-4-yl)propanoate is Cc1cccc2c(=O)c3cccc([C@H](C)C(=O)[O-])c3oc12.[Na+].
What is the InChIKey of sodium (2S)-2-(5-methyl-9-oxoxanthen-4-yl)propanoate?
The InChIKey is MHGQDJBMDWNPRP-PPHPATTJSA-M. The full InChI is InChI=1S/C17H14O4.Na/c1-9-5-3-7-12-14(18)13-8-4-6-11(10(2)17(19)20)16(13)21-15(9)12;/h3-8,10H,1-2H3,(H,19,20);/q;+1/p-1/t10-;/m0./s1.
What are the key properties of sodium (2S)-2-(5-methyl-9-oxoxanthen-4-yl)propanoate?
sodium (2S)-2-(5-methyl-9-oxoxanthen-4-yl)propanoate has a molecular weight of 304.28 g/mol, XLogP of -0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-(5-methyl-9-oxoxanthen-4-yl)propanoate is sourced from PubChem (CID 90661326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).