butan-2-yloxy-[[(8-naphthalen-1-ylquinoline-2-carbonyl)amino]methyl]phosphinic acid

C25H25N2O4P — CID 87338125

IUPACbutan-2-yloxy-[[(8-naphthalen-1-ylquinoline-2-carbonyl)amino]methyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)CNC(=O)c1ccc2cccc(-c3cccc4ccccc34)c2n1
InChIInChI=1S/C25H25N2O4P/c1-3-17(2)31-32(29,30)16-26-25(28)23-15-14-19-10-7-13-22(24(19)27-23)21-12-6-9-18-8-4-5-11-20(18)21/h4-15,17H,3,16H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyXBCSWKLDKAONTQ-UHFFFAOYSA-N
MW448.46 g/mol
LogP5.74
Rot. Bonds7

About butan-2-yloxy-[[(8-naphthalen-1-ylquinoline-2-carbonyl)amino]methyl]phosphinic acid

butan-2-yloxy-[[(8-naphthalen-1-ylquinoline-2-carbonyl)amino]methyl]phosphinic acid (PubChem CID 87338125) has the molecular formula C25H25N2O4P and a molecular weight of 448.46 g/mol. Its IUPAC name is butan-2-yloxy-[[(8-naphthalen-1-ylquinoline-2-carbonyl)amino]methyl]phosphinic acid.

Molecular Properties

Compound Namebutan-2-yloxy-[[(8-naphthalen-1-ylquinoline-2-carbonyl)amino]methyl]phosphinic acid
PubChem CID87338125
Molecular FormulaC25H25N2O4P
Molecular Weight448.46 g/mol
Exact Mass448.16
IUPAC Namebutan-2-yloxy-[[(8-naphthalen-1-ylquinoline-2-carbonyl)amino]methyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)CNC(=O)c1ccc2cccc(-c3cccc4ccccc34)c2n1
InChIInChI=1S/C25H25N2O4P/c1-3-17(2)31-32(29,30)16-26-25(28)23-15-14-19-10-7-13-22(24(19)27-23)21-12-6-9-18-8-4-5-11-20(18)21/h4-15,17H,3,16H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyXBCSWKLDKAONTQ-UHFFFAOYSA-N
XLogP5.74
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.46
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yloxy-[2-(8-naphthalen-1-ylquinolin-2-yl)ethyl]phosphinic acid
CID 87337410
butan-2-yloxy-[(2-hydroxynaphthalen-1-yl)methyl]phosphinic acid
CID 87175695
butan-2-yloxy-[2-[8-naphthalen-1-yl-6-(pyridine-3-carbonylamino)quinolin-2-yl]ethenyl]phosphinic acid
CID 173060308
ethyl 5-ethoxy-6-iodo-8-naphthalen-1-ylquinoline-2-carboxylate
CID 67282893
N-benzyl-8-hydroxyquinoline-2-carboxamide
CID 46364206
1-naphthalen-1-ylnaphthalene;phosphoric acid;triethyl(methyl)azanium
CID 174870866
methyl 8-sulfanylquinoline-2-carboxylate
CID 13378243
2-ethoxycarbonylquinoline-8-carboxylic acid
CID 141289138
N-(2,2-dimethoxyethyl)-8-fluoroquinoline-2-carboxamide
CID 110464548
methyl (2S)-2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-methylpentanoate
CID 59948895
8-amino-N-(2-methoxyethyl)quinoline-2-carboxamide
CID 110487202
8-hydroxy-N-octadecylquinoline-2-carboxamide
CID 101042875

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy-[[(8-naphthalen-1-ylquinoline-2-carbonyl)amino]methyl]phosphinic acid?
The IUPAC name of butan-2-yloxy-[[(8-naphthalen-1-ylquinoline-2-carbonyl)amino]methyl]phosphinic acid (CID 87338125) is butan-2-yloxy-[[(8-naphthalen-1-ylquinoline-2-carbonyl)amino]methyl]phosphinic acid.
What is the SMILES notation for butan-2-yloxy-[[(8-naphthalen-1-ylquinoline-2-carbonyl)amino]methyl]phosphinic acid?
The canonical SMILES for butan-2-yloxy-[[(8-naphthalen-1-ylquinoline-2-carbonyl)amino]methyl]phosphinic acid is CCC(C)OP(=O)(O)CNC(=O)c1ccc2cccc(-c3cccc4ccccc34)c2n1.
What is the InChIKey of butan-2-yloxy-[[(8-naphthalen-1-ylquinoline-2-carbonyl)amino]methyl]phosphinic acid?
The InChIKey is XBCSWKLDKAONTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N2O4P/c1-3-17(2)31-32(29,30)16-26-25(28)23-15-14-19-10-7-13-22(24(19)27-23)21-12-6-9-18-8-4-5-11-20(18)21/h4-15,17H,3,16H2,1-2H3,(H,26,28)(H,29,30).
What are the key properties of butan-2-yloxy-[[(8-naphthalen-1-ylquinoline-2-carbonyl)amino]methyl]phosphinic acid?
butan-2-yloxy-[[(8-naphthalen-1-ylquinoline-2-carbonyl)amino]methyl]phosphinic acid has a molecular weight of 448.46 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy-[[(8-naphthalen-1-ylquinoline-2-carbonyl)amino]methyl]phosphinic acid is sourced from PubChem (CID 87338125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).