methyl 7-fluoro-3-[[4-(1-hydroxypropan-2-ylsulfonyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate

C27H24FNO6S — CID 59846190

IUPACmethyl 7-fluoro-3-[[4-(1-hydroxypropan-2-ylsulfonyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(Cc2ccc(S(=O)(=O)C(C)CO)cc2)c(=O)c2ccc(F)cc2n1-c1ccccc1
InChIInChI=1S/C27H24FNO6S/c1-17(16-30)36(33,34)21-11-8-18(9-12-21)14-23-25(27(32)35-2)29(20-6-4-3-5-7-20)24-15-19(28)10-13-22(24)26(23)31/h3-13,15,17,30H,14,16H2,1-2H3
InChIKeyZGYMRFXXICQRBY-UHFFFAOYSA-N
MW509.56 g/mol
LogP3.66
Rot. Bonds7

About methyl 7-fluoro-3-[[4-(1-hydroxypropan-2-ylsulfonyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate

methyl 7-fluoro-3-[[4-(1-hydroxypropan-2-ylsulfonyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 59846190) has the molecular formula C27H24FNO6S and a molecular weight of 509.56 g/mol. Its IUPAC name is methyl 7-fluoro-3-[[4-(1-hydroxypropan-2-ylsulfonyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-fluoro-3-[[4-(1-hydroxypropan-2-ylsulfonyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID59846190
Molecular FormulaC27H24FNO6S
Molecular Weight509.56 g/mol
Exact Mass509.13
IUPAC Namemethyl 7-fluoro-3-[[4-(1-hydroxypropan-2-ylsulfonyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(Cc2ccc(S(=O)(=O)C(C)CO)cc2)c(=O)c2ccc(F)cc2n1-c1ccccc1
InChIInChI=1S/C27H24FNO6S/c1-17(16-30)36(33,34)21-11-8-18(9-12-21)14-23-25(27(32)35-2)29(20-6-4-3-5-7-20)24-15-19(28)10-13-22(24)26(23)31/h3-13,15,17,30H,14,16H2,1-2H3
InChIKeyZGYMRFXXICQRBY-UHFFFAOYSA-N
XLogP3.66
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 7-fluoro-3-[[4-(1-hydroxypropan-2-ylsulfonyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of methyl 7-fluoro-3-[[4-(1-hydroxypropan-2-ylsulfonyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (CID 59846190) is methyl 7-fluoro-3-[[4-(1-hydroxypropan-2-ylsulfonyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-fluoro-3-[[4-(1-hydroxypropan-2-ylsulfonyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for methyl 7-fluoro-3-[[4-(1-hydroxypropan-2-ylsulfonyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is COC(=O)c1c(Cc2ccc(S(=O)(=O)C(C)CO)cc2)c(=O)c2ccc(F)cc2n1-c1ccccc1.
What is the InChIKey of methyl 7-fluoro-3-[[4-(1-hydroxypropan-2-ylsulfonyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is ZGYMRFXXICQRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO6S/c1-17(16-30)36(33,34)21-11-8-18(9-12-21)14-23-25(27(32)35-2)29(20-6-4-3-5-7-20)24-15-19(28)10-13-22(24)26(23)31/h3-13,15,17,30H,14,16H2,1-2H3.
What are the key properties of methyl 7-fluoro-3-[[4-(1-hydroxypropan-2-ylsulfonyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
methyl 7-fluoro-3-[[4-(1-hydroxypropan-2-ylsulfonyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 509.56 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-fluoro-3-[[4-(1-hydroxypropan-2-ylsulfonyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 59846190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).