1-[4-(6-isocyanoquinolin-4-yl)oxyphenyl]-3-phenylpropan-2-one

C25H18N2O2 — CID 58272249

IUPAC1-[4-(6-isocyanoquinolin-4-yl)oxyphenyl]-3-phenylpropan-2-one
SMILES[C-]#[N+]c1ccc2nccc(Oc3ccc(CC(=O)Cc4ccccc4)cc3)c2c1
InChIInChI=1S/C25H18N2O2/c1-26-20-9-12-24-23(17-20)25(13-14-27-24)29-22-10-7-19(8-11-22)16-21(28)15-18-5-3-2-4-6-18/h2-14,17H,15-16H2
InChIKeyHWMIUBMEXKYWRG-UHFFFAOYSA-N
MW378.43 g/mol
LogP5.93
Rot. Bonds6

About 1-[4-(6-isocyanoquinolin-4-yl)oxyphenyl]-3-phenylpropan-2-one

1-[4-(6-isocyanoquinolin-4-yl)oxyphenyl]-3-phenylpropan-2-one (PubChem CID 58272249) has the molecular formula C25H18N2O2 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-[4-(6-isocyanoquinolin-4-yl)oxyphenyl]-3-phenylpropan-2-one.

Molecular Properties

Compound Name1-[4-(6-isocyanoquinolin-4-yl)oxyphenyl]-3-phenylpropan-2-one
PubChem CID58272249
Molecular FormulaC25H18N2O2
Molecular Weight378.43 g/mol
Exact Mass378.14
IUPAC Name1-[4-(6-isocyanoquinolin-4-yl)oxyphenyl]-3-phenylpropan-2-one
SMILES[C-]#[N+]c1ccc2nccc(Oc3ccc(CC(=O)Cc4ccccc4)cc3)c2c1
InChIInChI=1S/C25H18N2O2/c1-26-20-9-12-24-23(17-20)25(13-14-27-24)29-22-10-7-19(8-11-22)16-21(28)15-18-5-3-2-4-6-18/h2-14,17H,15-16H2
InChIKeyHWMIUBMEXKYWRG-UHFFFAOYSA-N
XLogP5.93
TPSA43.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one
CID 58272299
1-(3H-indol-2-yl)-3-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]propan-2-one
CID 58272868
2-[4-(6,7-dimethylquinolin-4-yl)oxyphenyl]acetic acid
CID 71122818
1-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]-3-methylsulfonylpropan-2-one
CID 58272253
methyl 3-[5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,4-dioxopentyl]benzoate
CID 58249424
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(3-hydroxyphenyl)pentane-2,4-dione
CID 58249480
1-(3-chlorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]pentane-2,4-dione
CID 58249375
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione
CID 58249515
2-[4-(7-methoxyquinolin-4-yl)oxyphenyl]acetic acid
CID 18456647
2-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxyphenyl]acetic acid
CID 67304323
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]-1-phenyl-4-sulfanylidenepentan-2-one
CID 58249507
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-[2-(trifluoromethyl)phenyl]pentane-2,4-dione
CID 58249411

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-isocyanoquinolin-4-yl)oxyphenyl]-3-phenylpropan-2-one?
The IUPAC name of 1-[4-(6-isocyanoquinolin-4-yl)oxyphenyl]-3-phenylpropan-2-one (CID 58272249) is 1-[4-(6-isocyanoquinolin-4-yl)oxyphenyl]-3-phenylpropan-2-one.
What is the SMILES notation for 1-[4-(6-isocyanoquinolin-4-yl)oxyphenyl]-3-phenylpropan-2-one?
The canonical SMILES for 1-[4-(6-isocyanoquinolin-4-yl)oxyphenyl]-3-phenylpropan-2-one is [C-]#[N+]c1ccc2nccc(Oc3ccc(CC(=O)Cc4ccccc4)cc3)c2c1.
What is the InChIKey of 1-[4-(6-isocyanoquinolin-4-yl)oxyphenyl]-3-phenylpropan-2-one?
The InChIKey is HWMIUBMEXKYWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O2/c1-26-20-9-12-24-23(17-20)25(13-14-27-24)29-22-10-7-19(8-11-22)16-21(28)15-18-5-3-2-4-6-18/h2-14,17H,15-16H2.
What are the key properties of 1-[4-(6-isocyanoquinolin-4-yl)oxyphenyl]-3-phenylpropan-2-one?
1-[4-(6-isocyanoquinolin-4-yl)oxyphenyl]-3-phenylpropan-2-one has a molecular weight of 378.43 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-isocyanoquinolin-4-yl)oxyphenyl]-3-phenylpropan-2-one is sourced from PubChem (CID 58272249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).