sodium;3-benzoyl-2-phenylindolizine-6-carboxylate;hydrate

C22H16NNaO4 — CID 44655568

IUPACsodium;3-benzoyl-2-phenylindolizine-6-carboxylate;hydrate
SMILESO.O=C([O-])c1ccc2cc(-c3ccccc3)c(C(=O)c3ccccc3)n2c1.[Na+]
InChIInChI=1S/C22H15NO3.Na.H2O/c24-21(16-9-5-2-6-10-16)20-19(15-7-3-1-4-8-15)13-18-12-11-17(22(25)26)14-23(18)20;;/h1-14H,(H,25,26);;1H2/q;+1;/p-1
InChIKeySYLPJVMBSFNXCF-UHFFFAOYSA-M
MW381.36 g/mol
LogP-0.62
Rot. Bonds4

About sodium;3-benzoyl-2-phenylindolizine-6-carboxylate;hydrate

sodium;3-benzoyl-2-phenylindolizine-6-carboxylate;hydrate (PubChem CID 44655568) has the molecular formula C22H16NNaO4 and a molecular weight of 381.36 g/mol. Its IUPAC name is sodium;3-benzoyl-2-phenylindolizine-6-carboxylate;hydrate.

Molecular Properties

Compound Namesodium;3-benzoyl-2-phenylindolizine-6-carboxylate;hydrate
PubChem CID44655568
Molecular FormulaC22H16NNaO4
Molecular Weight381.36 g/mol
Exact Mass381.10
IUPAC Namesodium;3-benzoyl-2-phenylindolizine-6-carboxylate;hydrate
SMILESO.O=C([O-])c1ccc2cc(-c3ccccc3)c(C(=O)c3ccccc3)n2c1.[Na+]
InChIInChI=1S/C22H15NO3.Na.H2O/c24-21(16-9-5-2-6-10-16)20-19(15-7-3-1-4-8-15)13-18-12-11-17(22(25)26)14-23(18)20;;/h1-14H,(H,25,26);;1H2/q;+1;/p-1
InChIKeySYLPJVMBSFNXCF-UHFFFAOYSA-M
XLogP-0.62
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6-methyl-2,7-diphenylindolizin-3-yl)-phenylmethanone
CID 5305001
sodium;3-acetyl-2-(4-chlorophenyl)indolizine-6-carboxylate;trihydrate
CID 44660362
sodium 3-benzoyl-2-(4-methoxyphenyl)indolizine-7-carboxylate
CID 23670330
2-(4-bromophenyl)-3-(4-chlorobenzoyl)indolizine-7-carboxylate
CID 45034959
benzoate tetrahydrate
CID 18510013
phenyl-(2,4,6-triphenylphenyl)methanone
CID 3631606
(2-phenylindolizin-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 2359773
disodium;4,5-diphenylphthalate
CID 134868371
[4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone
CID 12844816
disodium;ethane-1,2-diol;dibenzoate
CID 174948122
sodium;formaldehyde;benzoate
CID 159976581
phenyl-(4-phenylphenyl)methanone
CID 155775877

Frequently Asked Questions

What is the IUPAC name of sodium;3-benzoyl-2-phenylindolizine-6-carboxylate;hydrate?
The IUPAC name of sodium;3-benzoyl-2-phenylindolizine-6-carboxylate;hydrate (CID 44655568) is sodium;3-benzoyl-2-phenylindolizine-6-carboxylate;hydrate.
What is the SMILES notation for sodium;3-benzoyl-2-phenylindolizine-6-carboxylate;hydrate?
The canonical SMILES for sodium;3-benzoyl-2-phenylindolizine-6-carboxylate;hydrate is O.O=C([O-])c1ccc2cc(-c3ccccc3)c(C(=O)c3ccccc3)n2c1.[Na+].
What is the InChIKey of sodium;3-benzoyl-2-phenylindolizine-6-carboxylate;hydrate?
The InChIKey is SYLPJVMBSFNXCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H15NO3.Na.H2O/c24-21(16-9-5-2-6-10-16)20-19(15-7-3-1-4-8-15)13-18-12-11-17(22(25)26)14-23(18)20;;/h1-14H,(H,25,26);;1H2/q;+1;/p-1.
What are the key properties of sodium;3-benzoyl-2-phenylindolizine-6-carboxylate;hydrate?
sodium;3-benzoyl-2-phenylindolizine-6-carboxylate;hydrate has a molecular weight of 381.36 g/mol, XLogP of -0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-benzoyl-2-phenylindolizine-6-carboxylate;hydrate is sourced from PubChem (CID 44655568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).