sodium 3-[3-[(N-benzoylanilino)methyl]phenyl]benzoate

C27H20NNaO3 — CID 23694668

IUPACsodium 3-[3-[(N-benzoylanilino)methyl]phenyl]benzoate
SMILESO=C([O-])c1cccc(-c2cccc(CN(C(=O)c3ccccc3)c3ccccc3)c2)c1.[Na+]
InChIInChI=1S/C27H21NO3.Na/c29-26(21-10-3-1-4-11-21)28(25-15-5-2-6-16-25)19-20-9-7-12-22(17-20)23-13-8-14-24(18-23)27(30)31;/h1-18H,19H2,(H,30,31);/q;+1/p-1
InChIKeyLAIADIMGSASPGX-UHFFFAOYSA-M
MW429.45 g/mol
LogP1.57
Rot. Bonds6

About sodium 3-[3-[(N-benzoylanilino)methyl]phenyl]benzoate

sodium 3-[3-[(N-benzoylanilino)methyl]phenyl]benzoate (PubChem CID 23694668) has the molecular formula C27H20NNaO3 and a molecular weight of 429.45 g/mol. Its IUPAC name is sodium 3-[3-[(N-benzoylanilino)methyl]phenyl]benzoate.

Molecular Properties

Compound Namesodium 3-[3-[(N-benzoylanilino)methyl]phenyl]benzoate
PubChem CID23694668
Molecular FormulaC27H20NNaO3
Molecular Weight429.45 g/mol
Exact Mass429.13
IUPAC Namesodium 3-[3-[(N-benzoylanilino)methyl]phenyl]benzoate
SMILESO=C([O-])c1cccc(-c2cccc(CN(C(=O)c3ccccc3)c3ccccc3)c2)c1.[Na+]
InChIInChI=1S/C27H21NO3.Na/c29-26(21-10-3-1-4-11-21)28(25-15-5-2-6-16-25)19-20-9-7-12-22(17-20)23-13-8-14-24(18-23)27(30)31;/h1-18H,19H2,(H,30,31);/q;+1/p-1
InChIKeyLAIADIMGSASPGX-UHFFFAOYSA-M
XLogP1.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

sodium 3-[3-[[(4-methoxybenzoyl)-(4-phenylbutyl)amino]methyl]phenyl]benzoate
CID 23663737
N-benzyl-4-chloro-N-phenylbenzamide
CID 20787883
N-benzyl-4-bromo-N-phenylbenzamide
CID 15817231
sodium 3-[3-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoate
CID 23662255
3-[(N-carbamoylanilino)methyl]benzoic acid
CID 67799196
1-N,3-N-dibenzyl-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 10144171
sodium 3-(bromomethyl)benzoate
CID 102001976
N-benzyl-4-methyl-N-(3-nitrophenyl)benzamide
CID 19165535
methyl 4-[benzyl(phenyl)carbamoyl]benzoate
CID 24819418
N-benzyl-4-(dimethylsulfamoyl)-N-phenylbenzamide
CID 26731454
N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]benzamide
CID 46045890
N-(3-fluorophenyl)-N-[[4-(4-hydroxyphenyl)phenyl]methyl]benzamide
CID 156654005

Frequently Asked Questions

What is the IUPAC name of sodium 3-[3-[(N-benzoylanilino)methyl]phenyl]benzoate?
The IUPAC name of sodium 3-[3-[(N-benzoylanilino)methyl]phenyl]benzoate (CID 23694668) is sodium 3-[3-[(N-benzoylanilino)methyl]phenyl]benzoate.
What is the SMILES notation for sodium 3-[3-[(N-benzoylanilino)methyl]phenyl]benzoate?
The canonical SMILES for sodium 3-[3-[(N-benzoylanilino)methyl]phenyl]benzoate is O=C([O-])c1cccc(-c2cccc(CN(C(=O)c3ccccc3)c3ccccc3)c2)c1.[Na+].
What is the InChIKey of sodium 3-[3-[(N-benzoylanilino)methyl]phenyl]benzoate?
The InChIKey is LAIADIMGSASPGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H21NO3.Na/c29-26(21-10-3-1-4-11-21)28(25-15-5-2-6-16-25)19-20-9-7-12-22(17-20)23-13-8-14-24(18-23)27(30)31;/h1-18H,19H2,(H,30,31);/q;+1/p-1.
What are the key properties of sodium 3-[3-[(N-benzoylanilino)methyl]phenyl]benzoate?
sodium 3-[3-[(N-benzoylanilino)methyl]phenyl]benzoate has a molecular weight of 429.45 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[3-[(N-benzoylanilino)methyl]phenyl]benzoate is sourced from PubChem (CID 23694668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).