2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]ethylphosphonic acid

C14H13Cl2N4O3P — CID 162750991

IUPAC2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]ethylphosphonic acid
SMILESO=P(O)(O)CCNc1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C14H13Cl2N4O3P/c15-10-2-1-9-11(20-5-3-17-8-20)7-12(19-14(9)13(10)16)18-4-6-24(21,22)23/h1-3,5,7-8H,4,6H2,(H,18,19)(H2,21,22,23)
InChIKeyXRAVRKHZOOUCML-UHFFFAOYSA-N
MW387.16 g/mol
LogP3.32
Rot. Bonds5

About 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]ethylphosphonic acid

2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]ethylphosphonic acid (PubChem CID 162750991) has the molecular formula C14H13Cl2N4O3P and a molecular weight of 387.16 g/mol. Its IUPAC name is 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]ethylphosphonic acid
PubChem CID162750991
Molecular FormulaC14H13Cl2N4O3P
Molecular Weight387.16 g/mol
Exact Mass386.01
IUPAC Name2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]ethylphosphonic acid
SMILESO=P(O)(O)CCNc1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C14H13Cl2N4O3P/c15-10-2-1-9-11(20-5-3-17-8-20)7-12(19-14(9)13(10)16)18-4-6-24(21,22)23/h1-3,5,7-8H,4,6H2,(H,18,19)(H2,21,22,23)
InChIKeyXRAVRKHZOOUCML-UHFFFAOYSA-N
XLogP3.32
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.16
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]hexanoic acid
CID 162751052
7-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]heptanoic acid
CID 162751495
3-[3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]propoxy]propanoic acid
CID 162750476
(3S)-3-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]butanoic acid
CID 162750197
ethyl 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]-4-methylsulfonylbutanoate
CID 162749940
7,8-dichloro-4-imidazol-1-yl-2-[methyl-[2-(sulfinatoamino)ethyl]amino]quinoline
CID 175441516
1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrole-2-carboxylic acid
CID 162751524
N-[(3R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-yl]benzamide
CID 174164712
1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylic acid
CID 175441445
8-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 167396104
2-[[2-[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]acetyl]amino]-2-methylpropanoic acid
CID 162750864
methyl (2R,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate
CID 162750893

Frequently Asked Questions

What is the IUPAC name of 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]ethylphosphonic acid?
The IUPAC name of 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]ethylphosphonic acid (CID 162750991) is 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]ethylphosphonic acid.
What is the SMILES notation for 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]ethylphosphonic acid?
The canonical SMILES for 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]ethylphosphonic acid is O=P(O)(O)CCNc1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1.
What is the InChIKey of 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]ethylphosphonic acid?
The InChIKey is XRAVRKHZOOUCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N4O3P/c15-10-2-1-9-11(20-5-3-17-8-20)7-12(19-14(9)13(10)16)18-4-6-24(21,22)23/h1-3,5,7-8H,4,6H2,(H,18,19)(H2,21,22,23).
What are the key properties of 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]ethylphosphonic acid?
2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]ethylphosphonic acid has a molecular weight of 387.16 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]ethylphosphonic acid is sourced from PubChem (CID 162750991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).