butan-2-yloxy-[2-(8-naphthalen-1-ylquinolin-2-yl)ethyl]phosphinic acid

C25H26NO3P — CID 87337410

IUPACbutan-2-yloxy-[2-(8-naphthalen-1-ylquinolin-2-yl)ethyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)CCc1ccc2cccc(-c3cccc4ccccc34)c2n1
InChIInChI=1S/C25H26NO3P/c1-3-18(2)29-30(27,28)17-16-21-15-14-20-10-7-13-24(25(20)26-21)23-12-6-9-19-8-4-5-11-22(19)23/h4-15,18H,3,16-17H2,1-2H3,(H,27,28)
InChIKeyJTCJLYDNESKUBA-UHFFFAOYSA-N
MW419.46 g/mol
LogP6.60
Rot. Bonds7

About butan-2-yloxy-[2-(8-naphthalen-1-ylquinolin-2-yl)ethyl]phosphinic acid

butan-2-yloxy-[2-(8-naphthalen-1-ylquinolin-2-yl)ethyl]phosphinic acid (PubChem CID 87337410) has the molecular formula C25H26NO3P and a molecular weight of 419.46 g/mol. Its IUPAC name is butan-2-yloxy-[2-(8-naphthalen-1-ylquinolin-2-yl)ethyl]phosphinic acid.

Molecular Properties

Compound Namebutan-2-yloxy-[2-(8-naphthalen-1-ylquinolin-2-yl)ethyl]phosphinic acid
PubChem CID87337410
Molecular FormulaC25H26NO3P
Molecular Weight419.46 g/mol
Exact Mass419.17
IUPAC Namebutan-2-yloxy-[2-(8-naphthalen-1-ylquinolin-2-yl)ethyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)CCc1ccc2cccc(-c3cccc4ccccc34)c2n1
InChIInChI=1S/C25H26NO3P/c1-3-18(2)29-30(27,28)17-16-21-15-14-20-10-7-13-24(25(20)26-21)23-12-6-9-19-8-4-5-11-22(19)23/h4-15,18H,3,16-17H2,1-2H3,(H,27,28)
InChIKeyJTCJLYDNESKUBA-UHFFFAOYSA-N
XLogP6.60
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.46
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy-[2-(8-naphthalen-1-ylquinolin-2-yl)ethyl]phosphinic acid?
The IUPAC name of butan-2-yloxy-[2-(8-naphthalen-1-ylquinolin-2-yl)ethyl]phosphinic acid (CID 87337410) is butan-2-yloxy-[2-(8-naphthalen-1-ylquinolin-2-yl)ethyl]phosphinic acid.
What is the SMILES notation for butan-2-yloxy-[2-(8-naphthalen-1-ylquinolin-2-yl)ethyl]phosphinic acid?
The canonical SMILES for butan-2-yloxy-[2-(8-naphthalen-1-ylquinolin-2-yl)ethyl]phosphinic acid is CCC(C)OP(=O)(O)CCc1ccc2cccc(-c3cccc4ccccc34)c2n1.
What is the InChIKey of butan-2-yloxy-[2-(8-naphthalen-1-ylquinolin-2-yl)ethyl]phosphinic acid?
The InChIKey is JTCJLYDNESKUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26NO3P/c1-3-18(2)29-30(27,28)17-16-21-15-14-20-10-7-13-24(25(20)26-21)23-12-6-9-19-8-4-5-11-22(19)23/h4-15,18H,3,16-17H2,1-2H3,(H,27,28).
What are the key properties of butan-2-yloxy-[2-(8-naphthalen-1-ylquinolin-2-yl)ethyl]phosphinic acid?
butan-2-yloxy-[2-(8-naphthalen-1-ylquinolin-2-yl)ethyl]phosphinic acid has a molecular weight of 419.46 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy-[2-(8-naphthalen-1-ylquinolin-2-yl)ethyl]phosphinic acid is sourced from PubChem (CID 87337410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).