1-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]-3-methylsulfonylpropan-2-one

C23H22N2O5S — CID 58272253

IUPAC1-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]-3-methylsulfonylpropan-2-one
SMILES[C-]#[N+]c1cc2c(Oc3ccc(CC(=O)CS(C)(=O)=O)cc3)ccnc2cc1OCCC
InChIInChI=1S/C23H22N2O5S/c1-4-11-29-23-14-20-19(13-21(23)24-2)22(9-10-25-20)30-18-7-5-16(6-8-18)12-17(26)15-31(3,27)28/h5-10,13-14H,4,11-12,15H2,1,3H3
InChIKeyPHEJHCKELCQCDH-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.52
Rot. Bonds9

About 1-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]-3-methylsulfonylpropan-2-one

1-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]-3-methylsulfonylpropan-2-one (PubChem CID 58272253) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is 1-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]-3-methylsulfonylpropan-2-one.

Molecular Properties

Compound Name1-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]-3-methylsulfonylpropan-2-one
PubChem CID58272253
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name1-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]-3-methylsulfonylpropan-2-one
SMILES[C-]#[N+]c1cc2c(Oc3ccc(CC(=O)CS(C)(=O)=O)cc3)ccnc2cc1OCCC
InChIInChI=1S/C23H22N2O5S/c1-4-11-29-23-14-20-19(13-21(23)24-2)22(9-10-25-20)30-18-7-5-16(6-8-18)12-17(26)15-31(3,27)28/h5-10,13-14H,4,11-12,15H2,1,3H3
InChIKeyPHEJHCKELCQCDH-UHFFFAOYSA-N
XLogP4.52
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3H-indol-2-yl)-3-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]propan-2-one
CID 58272868
1-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one
CID 58272299
1-(2,4-difluorophenyl)-3-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]propan-2-one
CID 58272165
1-[4-(6-isocyanoquinolin-4-yl)oxyphenyl]-3-phenylpropan-2-one
CID 58272249
4-[4-[3-fluoro-4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-6-isocyanoquinolin-7-yl]oxy-1-piperidin-1-ylbutan-1-one
CID 58272443
1-[2-fluoro-4-[6-isocyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one
CID 58272373
1-[2-chloro-4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one
CID 58272819
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione
CID 58249515
1-[4-[6-isocyano-7-(2-pyrrolidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea
CID 58930827
2-[4-(6,7-dimethylquinolin-4-yl)oxyphenyl]acetic acid
CID 71122818
1-(3-chlorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]pentane-2,4-dione
CID 58249375
1-[4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea
CID 58930816

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]-3-methylsulfonylpropan-2-one?
The IUPAC name of 1-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]-3-methylsulfonylpropan-2-one (CID 58272253) is 1-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]-3-methylsulfonylpropan-2-one.
What is the SMILES notation for 1-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]-3-methylsulfonylpropan-2-one?
The canonical SMILES for 1-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]-3-methylsulfonylpropan-2-one is [C-]#[N+]c1cc2c(Oc3ccc(CC(=O)CS(C)(=O)=O)cc3)ccnc2cc1OCCC.
What is the InChIKey of 1-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]-3-methylsulfonylpropan-2-one?
The InChIKey is PHEJHCKELCQCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-4-11-29-23-14-20-19(13-21(23)24-2)22(9-10-25-20)30-18-7-5-16(6-8-18)12-17(26)15-31(3,27)28/h5-10,13-14H,4,11-12,15H2,1,3H3.
What are the key properties of 1-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]-3-methylsulfonylpropan-2-one?
1-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]-3-methylsulfonylpropan-2-one has a molecular weight of 438.51 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]-3-methylsulfonylpropan-2-one is sourced from PubChem (CID 58272253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).