cesium;acetamide;3-[3-[4-[(oxomethylamino)methyl]phenyl]phenyl]propanoic acid

C19H21CsN2O4 — CID 153371038

IUPACcesium;acetamide;3-[3-[4-[(oxomethylamino)methyl]phenyl]phenyl]propanoic acid
SMILESCC(N)=O.O=[C-]NCc1ccc(-c2cccc(CCC(=O)O)c2)cc1.[Cs+]
InChIInChI=1S/C17H16NO3.C2H5NO.Cs/c19-12-18-11-14-4-7-15(8-5-14)16-3-1-2-13(10-16)6-9-17(20)21;1-2(3)4;/h1-5,7-8,10H,6,9,11H2,(H,18,19)(H,20,21);1H3,(H2,3,4);/q-1;;+1
InChIKeyDPESQWMRVXQWOE-UHFFFAOYSA-N
MW474.29 g/mol
LogP-0.98
Rot. Bonds7

About cesium;acetamide;3-[3-[4-[(oxomethylamino)methyl]phenyl]phenyl]propanoic acid

cesium;acetamide;3-[3-[4-[(oxomethylamino)methyl]phenyl]phenyl]propanoic acid (PubChem CID 153371038) has the molecular formula C19H21CsN2O4 and a molecular weight of 474.29 g/mol. Its IUPAC name is cesium;acetamide;3-[3-[4-[(oxomethylamino)methyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Namecesium;acetamide;3-[3-[4-[(oxomethylamino)methyl]phenyl]phenyl]propanoic acid
PubChem CID153371038
Molecular FormulaC19H21CsN2O4
Molecular Weight474.29 g/mol
Exact Mass474.06
IUPAC Namecesium;acetamide;3-[3-[4-[(oxomethylamino)methyl]phenyl]phenyl]propanoic acid
SMILESCC(N)=O.O=[C-]NCc1ccc(-c2cccc(CCC(=O)O)c2)cc1.[Cs+]
InChIInChI=1S/C17H16NO3.C2H5NO.Cs/c19-12-18-11-14-4-7-15(8-5-14)16-3-1-2-13(10-16)6-9-17(20)21;1-2(3)4;/h1-5,7-8,10H,6,9,11H2,(H,18,19)(H,20,21);1H3,(H2,3,4);/q-1;;+1
InChIKeyDPESQWMRVXQWOE-UHFFFAOYSA-N
XLogP-0.98
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.29
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

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3-[4-[[3-(4-methylphenyl)phenyl]methylamino]phenyl]propanoic acid
CID 54583099
3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 94303681
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
(E)-3-methyl-5-[3-(4-methylphenyl)phenyl]pent-2-enoic acid
CID 82544146
1-(3-methylbut-3-enyl)-3-phenylbenzene
CID 143843043
(benzylamino)methanone;iridium
CID 177404919
3-[methyl-[[3-(4-methylphenyl)phenyl]methyl]amino]propanoic acid
CID 122037165
3-[3-[4-(4-aminophenyl)anilino]phenyl]propanoic acid
CID 68769332
3-[3-(3-phenylmethoxyphenyl)phenyl]propanoic acid
CID 58239597
3-[3-(2,5-dimethylphenyl)phenyl]propanoic acid
CID 82120152

Frequently Asked Questions

What is the IUPAC name of cesium;acetamide;3-[3-[4-[(oxomethylamino)methyl]phenyl]phenyl]propanoic acid?
The IUPAC name of cesium;acetamide;3-[3-[4-[(oxomethylamino)methyl]phenyl]phenyl]propanoic acid (CID 153371038) is cesium;acetamide;3-[3-[4-[(oxomethylamino)methyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for cesium;acetamide;3-[3-[4-[(oxomethylamino)methyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for cesium;acetamide;3-[3-[4-[(oxomethylamino)methyl]phenyl]phenyl]propanoic acid is CC(N)=O.O=[C-]NCc1ccc(-c2cccc(CCC(=O)O)c2)cc1.[Cs+].
What is the InChIKey of cesium;acetamide;3-[3-[4-[(oxomethylamino)methyl]phenyl]phenyl]propanoic acid?
The InChIKey is DPESQWMRVXQWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16NO3.C2H5NO.Cs/c19-12-18-11-14-4-7-15(8-5-14)16-3-1-2-13(10-16)6-9-17(20)21;1-2(3)4;/h1-5,7-8,10H,6,9,11H2,(H,18,19)(H,20,21);1H3,(H2,3,4);/q-1;;+1.
What are the key properties of cesium;acetamide;3-[3-[4-[(oxomethylamino)methyl]phenyl]phenyl]propanoic acid?
cesium;acetamide;3-[3-[4-[(oxomethylamino)methyl]phenyl]phenyl]propanoic acid has a molecular weight of 474.29 g/mol, XLogP of -0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;acetamide;3-[3-[4-[(oxomethylamino)methyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 153371038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).