sodium 4-phenyl-2-[[N-(3-phenylpropanoyl)anilino]methyl]benzoate

C29H24NNaO3 — CID 68518284

IUPACsodium 4-phenyl-2-[[N-(3-phenylpropanoyl)anilino]methyl]benzoate
SMILESO=C([O-])c1ccc(-c2ccccc2)cc1CN(C(=O)CCc1ccccc1)c1ccccc1.[Na+]
InChIInChI=1S/C29H25NO3.Na/c31-28(19-16-22-10-4-1-5-11-22)30(26-14-8-3-9-15-26)21-25-20-24(17-18-27(25)29(32)33)23-12-6-2-7-13-23;/h1-15,17-18,20H,16,19,21H2,(H,32,33);/q;+1/p-1
InChIKeyCNBXGCOYRSIAJO-UHFFFAOYSA-M
MW457.51 g/mol
LogP1.89
Rot. Bonds8

About sodium 4-phenyl-2-[[N-(3-phenylpropanoyl)anilino]methyl]benzoate

sodium 4-phenyl-2-[[N-(3-phenylpropanoyl)anilino]methyl]benzoate (PubChem CID 68518284) has the molecular formula C29H24NNaO3 and a molecular weight of 457.51 g/mol. Its IUPAC name is sodium 4-phenyl-2-[[N-(3-phenylpropanoyl)anilino]methyl]benzoate.

Molecular Properties

Compound Namesodium 4-phenyl-2-[[N-(3-phenylpropanoyl)anilino]methyl]benzoate
PubChem CID68518284
Molecular FormulaC29H24NNaO3
Molecular Weight457.51 g/mol
Exact Mass457.17
IUPAC Namesodium 4-phenyl-2-[[N-(3-phenylpropanoyl)anilino]methyl]benzoate
SMILESO=C([O-])c1ccc(-c2ccccc2)cc1CN(C(=O)CCc1ccccc1)c1ccccc1.[Na+]
InChIInChI=1S/C29H25NO3.Na/c31-28(19-16-22-10-4-1-5-11-22)30(26-14-8-3-9-15-26)21-25-20-24(17-18-27(25)29(32)33)23-12-6-2-7-13-23;/h1-15,17-18,20H,16,19,21H2,(H,32,33);/q;+1/p-1
InChIKeyCNBXGCOYRSIAJO-UHFFFAOYSA-M
XLogP1.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

disodium;bis(3-(4-phenylphenyl)propanoate);hydrate
CID 159268248
disodium;4-phenylphthalate
CID 134868344
trisodium;4-[[N-(2-carboxylatoethyl)-4-phenylanilino]methyl]phthalate
CID 134131590
2-[(4-phenylphenyl)methyl]benzoate
CID 2290992
4-[3-[[benzyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid
CID 11705513
sodium 3-[3-[(N-benzoylanilino)methyl]phenyl]benzoate
CID 23694668
2-methyl-4-phenylbenzoate
CID 21114953
N-benzyl-4-hydroxy-N-phenylbutanamide
CID 79191710
N-benzyl-N-phenyl-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 29438436
sodium 3-[3-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoate
CID 23662255
N-benzyl-3-phenyl-N-(2-phenylethyl)propanamide
CID 42775856
N-benzyl-5-hydroxy-N-phenylpentanamide
CID 79194764

Frequently Asked Questions

What is the IUPAC name of sodium 4-phenyl-2-[[N-(3-phenylpropanoyl)anilino]methyl]benzoate?
The IUPAC name of sodium 4-phenyl-2-[[N-(3-phenylpropanoyl)anilino]methyl]benzoate (CID 68518284) is sodium 4-phenyl-2-[[N-(3-phenylpropanoyl)anilino]methyl]benzoate.
What is the SMILES notation for sodium 4-phenyl-2-[[N-(3-phenylpropanoyl)anilino]methyl]benzoate?
The canonical SMILES for sodium 4-phenyl-2-[[N-(3-phenylpropanoyl)anilino]methyl]benzoate is O=C([O-])c1ccc(-c2ccccc2)cc1CN(C(=O)CCc1ccccc1)c1ccccc1.[Na+].
What is the InChIKey of sodium 4-phenyl-2-[[N-(3-phenylpropanoyl)anilino]methyl]benzoate?
The InChIKey is CNBXGCOYRSIAJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H25NO3.Na/c31-28(19-16-22-10-4-1-5-11-22)30(26-14-8-3-9-15-26)21-25-20-24(17-18-27(25)29(32)33)23-12-6-2-7-13-23;/h1-15,17-18,20H,16,19,21H2,(H,32,33);/q;+1/p-1.
What are the key properties of sodium 4-phenyl-2-[[N-(3-phenylpropanoyl)anilino]methyl]benzoate?
sodium 4-phenyl-2-[[N-(3-phenylpropanoyl)anilino]methyl]benzoate has a molecular weight of 457.51 g/mol, XLogP of 1.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-phenyl-2-[[N-(3-phenylpropanoyl)anilino]methyl]benzoate is sourced from PubChem (CID 68518284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).