lithium 3,5-bis[(3-ethynylphenyl)carbamoylamino]benzoate

C25H17LiN4O4 — CID 59499694

IUPAClithium 3,5-bis[(3-ethynylphenyl)carbamoylamino]benzoate
SMILESC#Cc1cccc(NC(=O)Nc2cc(NC(=O)Nc3cccc(C#C)c3)cc(C(=O)[O-])c2)c1.[Li+]
InChIInChI=1S/C25H18N4O4.Li/c1-3-16-7-5-9-19(11-16)26-24(32)28-21-13-18(23(30)31)14-22(15-21)29-25(33)27-20-10-6-8-17(4-2)12-20;/h1-2,5-15H,(H,30,31)(H2,26,28,32)(H2,27,29,33);/q;+1/p-1
InChIKeyVPMSWRXIOHLEQV-UHFFFAOYSA-M
MW444.38 g/mol
LogP0.30
Rot. Bonds5

About lithium 3,5-bis[(3-ethynylphenyl)carbamoylamino]benzoate

lithium 3,5-bis[(3-ethynylphenyl)carbamoylamino]benzoate (PubChem CID 59499694) has the molecular formula C25H17LiN4O4 and a molecular weight of 444.38 g/mol. Its IUPAC name is lithium 3,5-bis[(3-ethynylphenyl)carbamoylamino]benzoate.

Molecular Properties

Compound Namelithium 3,5-bis[(3-ethynylphenyl)carbamoylamino]benzoate
PubChem CID59499694
Molecular FormulaC25H17LiN4O4
Molecular Weight444.38 g/mol
Exact Mass444.14
IUPAC Namelithium 3,5-bis[(3-ethynylphenyl)carbamoylamino]benzoate
SMILESC#Cc1cccc(NC(=O)Nc2cc(NC(=O)Nc3cccc(C#C)c3)cc(C(=O)[O-])c2)c1.[Li+]
InChIInChI=1S/C25H18N4O4.Li/c1-3-16-7-5-9-19(11-16)26-24(32)28-21-13-18(23(30)31)14-22(15-21)29-25(33)27-20-10-6-8-17(4-2)12-20;/h1-2,5-15H,(H,30,31)(H2,26,28,32)(H2,27,29,33);/q;+1/p-1
InChIKeyVPMSWRXIOHLEQV-UHFFFAOYSA-M
XLogP0.30
TPSA122.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide
CID 59499518
3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
CID 61192538
N-[3-[(3-ethynylphenyl)carbamoylamino]phenyl]sulfamoyl fluoride
CID 162421413
4-[(3-ethynylphenyl)carbamoylamino]benzenesulfonyl fluoride
CID 118560123
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
sodium 3,5-bis[(4-ethynylbenzoyl)amino]benzoate
CID 59499550
1-[3,5-bis(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]-3-(3-ethynylphenyl)urea
CID 59572124
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
(3-ethynylphenyl) 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate
CID 59499531
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
2-[(3-ethynylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266328
1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115583941

Frequently Asked Questions

What is the IUPAC name of lithium 3,5-bis[(3-ethynylphenyl)carbamoylamino]benzoate?
The IUPAC name of lithium 3,5-bis[(3-ethynylphenyl)carbamoylamino]benzoate (CID 59499694) is lithium 3,5-bis[(3-ethynylphenyl)carbamoylamino]benzoate.
What is the SMILES notation for lithium 3,5-bis[(3-ethynylphenyl)carbamoylamino]benzoate?
The canonical SMILES for lithium 3,5-bis[(3-ethynylphenyl)carbamoylamino]benzoate is C#Cc1cccc(NC(=O)Nc2cc(NC(=O)Nc3cccc(C#C)c3)cc(C(=O)[O-])c2)c1.[Li+].
What is the InChIKey of lithium 3,5-bis[(3-ethynylphenyl)carbamoylamino]benzoate?
The InChIKey is VPMSWRXIOHLEQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H18N4O4.Li/c1-3-16-7-5-9-19(11-16)26-24(32)28-21-13-18(23(30)31)14-22(15-21)29-25(33)27-20-10-6-8-17(4-2)12-20;/h1-2,5-15H,(H,30,31)(H2,26,28,32)(H2,27,29,33);/q;+1/p-1.
What are the key properties of lithium 3,5-bis[(3-ethynylphenyl)carbamoylamino]benzoate?
lithium 3,5-bis[(3-ethynylphenyl)carbamoylamino]benzoate has a molecular weight of 444.38 g/mol, XLogP of 0.30, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3,5-bis[(3-ethynylphenyl)carbamoylamino]benzoate is sourced from PubChem (CID 59499694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).