butan-2-yloxy-[2-[8-naphthalen-1-yl-6-(pyridine-3-carbonylamino)quinolin-2-yl]ethenyl]phosphinic acid

C31H28N3O4P — CID 173060308

IUPACbutan-2-yloxy-[2-[8-naphthalen-1-yl-6-(pyridine-3-carbonylamino)quinolin-2-yl]ethenyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)C=Cc1ccc2cc(NC(=O)c3cccnc3)cc(-c3cccc4ccccc34)c2n1
InChIInChI=1S/C31H28N3O4P/c1-3-21(2)38-39(36,37)17-15-25-14-13-23-18-26(34-31(35)24-10-7-16-32-20-24)19-29(30(23)33-25)28-12-6-9-22-8-4-5-11-27(22)28/h4-21H,3H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyNDMMYVYNNWQACD-UHFFFAOYSA-N
MW537.56 g/mol
LogP7.67
Rot. Bonds8

About butan-2-yloxy-[2-[8-naphthalen-1-yl-6-(pyridine-3-carbonylamino)quinolin-2-yl]ethenyl]phosphinic acid

butan-2-yloxy-[2-[8-naphthalen-1-yl-6-(pyridine-3-carbonylamino)quinolin-2-yl]ethenyl]phosphinic acid (PubChem CID 173060308) has the molecular formula C31H28N3O4P and a molecular weight of 537.56 g/mol. Its IUPAC name is butan-2-yloxy-[2-[8-naphthalen-1-yl-6-(pyridine-3-carbonylamino)quinolin-2-yl]ethenyl]phosphinic acid.

Molecular Properties

Compound Namebutan-2-yloxy-[2-[8-naphthalen-1-yl-6-(pyridine-3-carbonylamino)quinolin-2-yl]ethenyl]phosphinic acid
PubChem CID173060308
Molecular FormulaC31H28N3O4P
Molecular Weight537.56 g/mol
Exact Mass537.18
IUPAC Namebutan-2-yloxy-[2-[8-naphthalen-1-yl-6-(pyridine-3-carbonylamino)quinolin-2-yl]ethenyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)C=Cc1ccc2cc(NC(=O)c3cccnc3)cc(-c3cccc4ccccc34)c2n1
InChIInChI=1S/C31H28N3O4P/c1-3-21(2)38-39(36,37)17-15-25-14-13-23-18-26(34-31(35)24-10-7-16-32-20-24)19-29(30(23)33-25)28-12-6-9-22-8-4-5-11-27(22)28/h4-21H,3H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyNDMMYVYNNWQACD-UHFFFAOYSA-N
XLogP7.67
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.56
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-naphthalen-1-ylpyridine-3-carboxamide
CID 532824
butan-2-yloxy-[2-(8-naphthalen-1-ylquinolin-2-yl)ethyl]phosphinic acid
CID 87337410
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)pyridine-3-carboxamide
CID 5109367
N-(4-bromo-3,5-dimethylphenyl)pyridine-3-carboxamide
CID 106491097
N-[3-[(2-ethoxyphenyl)carbamoyl]phenyl]pyridine-3-carboxamide
CID 7311959
N-(1-methylindazol-6-yl)pyridine-3-carboxamide
CID 110461644
N-[4-(propan-2-ylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 26157561
N-[3-(1-aminoethyl)phenyl]pyridine-3-carboxamide
CID 16782541
N-[3-[[(2-phenylacetyl)amino]methyl]phenyl]pyridine-3-carboxamide
CID 108926276
N-[3-(methoxymethyl)phenyl]pyridine-3-carboxamide
CID 32638262
N-[3-[[4-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]phenyl]pyridine-3-carboxamide
CID 108926385
N-(4-benzo[i][1,5]benzodiazepin-1-ylphenyl)pyridine-3-carboxamide
CID 141368428

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy-[2-[8-naphthalen-1-yl-6-(pyridine-3-carbonylamino)quinolin-2-yl]ethenyl]phosphinic acid?
The IUPAC name of butan-2-yloxy-[2-[8-naphthalen-1-yl-6-(pyridine-3-carbonylamino)quinolin-2-yl]ethenyl]phosphinic acid (CID 173060308) is butan-2-yloxy-[2-[8-naphthalen-1-yl-6-(pyridine-3-carbonylamino)quinolin-2-yl]ethenyl]phosphinic acid.
What is the SMILES notation for butan-2-yloxy-[2-[8-naphthalen-1-yl-6-(pyridine-3-carbonylamino)quinolin-2-yl]ethenyl]phosphinic acid?
The canonical SMILES for butan-2-yloxy-[2-[8-naphthalen-1-yl-6-(pyridine-3-carbonylamino)quinolin-2-yl]ethenyl]phosphinic acid is CCC(C)OP(=O)(O)C=Cc1ccc2cc(NC(=O)c3cccnc3)cc(-c3cccc4ccccc34)c2n1.
What is the InChIKey of butan-2-yloxy-[2-[8-naphthalen-1-yl-6-(pyridine-3-carbonylamino)quinolin-2-yl]ethenyl]phosphinic acid?
The InChIKey is NDMMYVYNNWQACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N3O4P/c1-3-21(2)38-39(36,37)17-15-25-14-13-23-18-26(34-31(35)24-10-7-16-32-20-24)19-29(30(23)33-25)28-12-6-9-22-8-4-5-11-27(22)28/h4-21H,3H2,1-2H3,(H,34,35)(H,36,37).
What are the key properties of butan-2-yloxy-[2-[8-naphthalen-1-yl-6-(pyridine-3-carbonylamino)quinolin-2-yl]ethenyl]phosphinic acid?
butan-2-yloxy-[2-[8-naphthalen-1-yl-6-(pyridine-3-carbonylamino)quinolin-2-yl]ethenyl]phosphinic acid has a molecular weight of 537.56 g/mol, XLogP of 7.67, 8 rotatable bonds, 2 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-(pyridine-3-carbonylamino)quinolin-2-yl]ethenyl]phosphinic acid is sourced from PubChem (CID 173060308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).