sodium 3,5-bis[(4-ethynylbenzoyl)amino]benzoate

C25H15N2NaO4 — CID 59499550

IUPACsodium 3,5-bis[(4-ethynylbenzoyl)amino]benzoate
SMILESC#Cc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(C#C)cc3)cc(C(=O)[O-])c2)cc1.[Na+]
InChIInChI=1S/C25H16N2O4.Na/c1-3-16-5-9-18(10-6-16)23(28)26-21-13-20(25(30)31)14-22(15-21)27-24(29)19-11-7-17(4-2)8-12-19;/h1-2,5-15H,(H,26,28)(H,27,29)(H,30,31);/q;+1/p-1
InChIKeyLXBKEKPPMLCMKK-UHFFFAOYSA-M
MW430.40 g/mol
LogP-0.48
Rot. Bonds5

About sodium 3,5-bis[(4-ethynylbenzoyl)amino]benzoate

sodium 3,5-bis[(4-ethynylbenzoyl)amino]benzoate (PubChem CID 59499550) has the molecular formula C25H15N2NaO4 and a molecular weight of 430.40 g/mol. Its IUPAC name is sodium 3,5-bis[(4-ethynylbenzoyl)amino]benzoate.

Molecular Properties

Compound Namesodium 3,5-bis[(4-ethynylbenzoyl)amino]benzoate
PubChem CID59499550
Molecular FormulaC25H15N2NaO4
Molecular Weight430.40 g/mol
Exact Mass430.09
IUPAC Namesodium 3,5-bis[(4-ethynylbenzoyl)amino]benzoate
SMILESC#Cc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(C#C)cc3)cc(C(=O)[O-])c2)cc1.[Na+]
InChIInChI=1S/C25H16N2O4.Na/c1-3-16-5-9-18(10-6-16)23(28)26-21-13-20(25(30)31)14-22(15-21)27-24(29)19-11-7-17(4-2)8-12-19;/h1-2,5-15H,(H,26,28)(H,27,29)(H,30,31);/q;+1/p-1
InChIKeyLXBKEKPPMLCMKK-UHFFFAOYSA-M
XLogP-0.48
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-ethynylbenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 59499607
lithium 3,5-bis[(3-ethynylphenyl)carbamoylamino]benzoate
CID 59499694
trisodium;4-[[3,5-bis[(4-carboxylatophenyl)carbamoyl]benzoyl]amino]benzoate
CID 144812184
4-ethynyl-N-methylbenzamide
CID 14596430
3,5-diamino-N-(4-ethynylphenyl)benzamide
CID 59572021
lithium;potassium;bis(3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate);ethyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate;methyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate
CID 161082987
ethane;4-ethynyl-N-methylbenzamide
CID 178156727
1-N,3-N-bis(3-ethynylphenyl)-5-[(4-nitrobenzoyl)amino]benzene-1,3-dicarboxamide
CID 2260257
7-acetyl-N-(4-ethynylphenyl)naphthalene-2-carboxamide
CID 59326229
4-(phenylcarbamoyl)benzoate
CID 158012761
5-[(4-propanoyloxybenzoyl)amino]benzene-1,3-dicarboxylate
CID 4523280
1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide
CID 59499518

Frequently Asked Questions

What is the IUPAC name of sodium 3,5-bis[(4-ethynylbenzoyl)amino]benzoate?
The IUPAC name of sodium 3,5-bis[(4-ethynylbenzoyl)amino]benzoate (CID 59499550) is sodium 3,5-bis[(4-ethynylbenzoyl)amino]benzoate.
What is the SMILES notation for sodium 3,5-bis[(4-ethynylbenzoyl)amino]benzoate?
The canonical SMILES for sodium 3,5-bis[(4-ethynylbenzoyl)amino]benzoate is C#Cc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(C#C)cc3)cc(C(=O)[O-])c2)cc1.[Na+].
What is the InChIKey of sodium 3,5-bis[(4-ethynylbenzoyl)amino]benzoate?
The InChIKey is LXBKEKPPMLCMKK-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H16N2O4.Na/c1-3-16-5-9-18(10-6-16)23(28)26-21-13-20(25(30)31)14-22(15-21)27-24(29)19-11-7-17(4-2)8-12-19;/h1-2,5-15H,(H,26,28)(H,27,29)(H,30,31);/q;+1/p-1.
What are the key properties of sodium 3,5-bis[(4-ethynylbenzoyl)amino]benzoate?
sodium 3,5-bis[(4-ethynylbenzoyl)amino]benzoate has a molecular weight of 430.40 g/mol, XLogP of -0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,5-bis[(4-ethynylbenzoyl)amino]benzoate is sourced from PubChem (CID 59499550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).