butan-2-yloxy-[2-(8-naphthalen-1-yl-6-nitroquinolin-2-yl)ethenyl]phosphinic acid

C25H23N2O5P — CID 173060226

IUPACbutan-2-yloxy-[2-(8-naphthalen-1-yl-6-nitroquinolin-2-yl)ethenyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)C=Cc1ccc2cc([N+](=O)[O-])cc(-c3cccc4ccccc34)c2n1
InChIInChI=1S/C25H23N2O5P/c1-3-17(2)32-33(30,31)14-13-20-12-11-19-15-21(27(28)29)16-24(25(19)26-20)23-10-6-8-18-7-4-5-9-22(18)23/h4-17H,3H2,1-2H3,(H,30,31)
InChIKeyBSPPIXJHRSYLGA-UHFFFAOYSA-N
MW462.44 g/mol
LogP6.93
Rot. Bonds7

About butan-2-yloxy-[2-(8-naphthalen-1-yl-6-nitroquinolin-2-yl)ethenyl]phosphinic acid

butan-2-yloxy-[2-(8-naphthalen-1-yl-6-nitroquinolin-2-yl)ethenyl]phosphinic acid (PubChem CID 173060226) has the molecular formula C25H23N2O5P and a molecular weight of 462.44 g/mol. Its IUPAC name is butan-2-yloxy-[2-(8-naphthalen-1-yl-6-nitroquinolin-2-yl)ethenyl]phosphinic acid.

Molecular Properties

Compound Namebutan-2-yloxy-[2-(8-naphthalen-1-yl-6-nitroquinolin-2-yl)ethenyl]phosphinic acid
PubChem CID173060226
Molecular FormulaC25H23N2O5P
Molecular Weight462.44 g/mol
Exact Mass462.13
IUPAC Namebutan-2-yloxy-[2-(8-naphthalen-1-yl-6-nitroquinolin-2-yl)ethenyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)C=Cc1ccc2cc([N+](=O)[O-])cc(-c3cccc4ccccc34)c2n1
InChIInChI=1S/C25H23N2O5P/c1-3-17(2)32-33(30,31)14-13-20-12-11-19-15-21(27(28)29)16-24(25(19)26-20)23-10-6-8-18-7-4-5-9-22(18)23/h4-17H,3H2,1-2H3,(H,30,31)
InChIKeyBSPPIXJHRSYLGA-UHFFFAOYSA-N
XLogP6.93
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.44
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(6-amino-8-naphthalen-1-ylquinolin-2-yl)ethenyl-butan-2-yloxyphosphinic acid
CID 173060249
butan-2-yloxy-[2-[8-naphthalen-1-yl-6-(pyridine-3-carbonylamino)quinolin-2-yl]ethenyl]phosphinic acid
CID 173060308
2-[6-(methanesulfonamido)-8-naphthalen-1-ylquinolin-2-yl]ethenylphosphonic acid
CID 67283637
butan-2-yloxy-[2-(8-naphthalen-1-ylquinolin-2-yl)ethyl]phosphinic acid
CID 87337410
butan-2-yloxy-[[(8-naphthalen-1-ylquinoline-2-carbonyl)amino]methyl]phosphinic acid
CID 87338125
ethyl (2S)-4-methyl-2-[(2-naphthalen-1-yl-4-nitrobenzoyl)amino]pentanoate
CID 10598947
6-nitro-1-(6-nitronaphthalen-1-yl)naphthalene
CID 174928469
[3-(2-diethoxyphosphoryl-8-naphthalen-1-ylquinolin-6-yl)pyrrol-1-yl]-tri(propan-2-yl)silane
CID 87337887
2-[(2-ethoxynaphthalen-1-yl)methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 23735286
2-naphthalen-1-yl-5-nitroaniline
CID 141327222
1-naphthalen-1-ylnaphthalene;phosphoric acid;triethyl(methyl)azanium
CID 174870866
butan-2-yloxy-[4-[tert-butyl(diphenyl)silyl]oxybuta-1,3-dienyl]phosphinic acid
CID 173322636

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy-[2-(8-naphthalen-1-yl-6-nitroquinolin-2-yl)ethenyl]phosphinic acid?
The IUPAC name of butan-2-yloxy-[2-(8-naphthalen-1-yl-6-nitroquinolin-2-yl)ethenyl]phosphinic acid (CID 173060226) is butan-2-yloxy-[2-(8-naphthalen-1-yl-6-nitroquinolin-2-yl)ethenyl]phosphinic acid.
What is the SMILES notation for butan-2-yloxy-[2-(8-naphthalen-1-yl-6-nitroquinolin-2-yl)ethenyl]phosphinic acid?
The canonical SMILES for butan-2-yloxy-[2-(8-naphthalen-1-yl-6-nitroquinolin-2-yl)ethenyl]phosphinic acid is CCC(C)OP(=O)(O)C=Cc1ccc2cc([N+](=O)[O-])cc(-c3cccc4ccccc34)c2n1.
What is the InChIKey of butan-2-yloxy-[2-(8-naphthalen-1-yl-6-nitroquinolin-2-yl)ethenyl]phosphinic acid?
The InChIKey is BSPPIXJHRSYLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N2O5P/c1-3-17(2)32-33(30,31)14-13-20-12-11-19-15-21(27(28)29)16-24(25(19)26-20)23-10-6-8-18-7-4-5-9-22(18)23/h4-17H,3H2,1-2H3,(H,30,31).
What are the key properties of butan-2-yloxy-[2-(8-naphthalen-1-yl-6-nitroquinolin-2-yl)ethenyl]phosphinic acid?
butan-2-yloxy-[2-(8-naphthalen-1-yl-6-nitroquinolin-2-yl)ethenyl]phosphinic acid has a molecular weight of 462.44 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy-[2-(8-naphthalen-1-yl-6-nitroquinolin-2-yl)ethenyl]phosphinic acid is sourced from PubChem (CID 173060226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).