methyl 3-[[3-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate

C31H25NO7S — CID 68739172

IUPACmethyl 3-[[3-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc3c(=O)c(-c4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4)coc3c2)c1
InChIInChI=1S/C31H25NO7S/c1-20-6-13-26(14-7-20)40(35,36)32-24-10-8-22(9-11-24)28-19-39-29-17-25(12-15-27(29)30(28)33)38-18-21-4-3-5-23(16-21)31(34)37-2/h3-17,19,32H,18H2,1-2H3
InChIKeyFONJRTAJESCEPB-UHFFFAOYSA-N
MW555.61 g/mol
LogP5.93
Rot. Bonds8

About methyl 3-[[3-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate

methyl 3-[[3-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate (PubChem CID 68739172) has the molecular formula C31H25NO7S and a molecular weight of 555.61 g/mol. Its IUPAC name is methyl 3-[[3-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate
PubChem CID68739172
Molecular FormulaC31H25NO7S
Molecular Weight555.61 g/mol
Exact Mass555.14
IUPAC Namemethyl 3-[[3-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc3c(=O)c(-c4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4)coc3c2)c1
InChIInChI=1S/C31H25NO7S/c1-20-6-13-26(14-7-20)40(35,36)32-24-10-8-22(9-11-24)28-19-39-29-17-25(12-15-27(29)30(28)33)38-18-21-4-3-5-23(16-21)31(34)37-2/h3-17,19,32H,18H2,1-2H3
InChIKeyFONJRTAJESCEPB-UHFFFAOYSA-N
XLogP5.93
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.61
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[3-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate with MolForge

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Related Compounds

methyl 3-[[3-[4-(2-amino-2-oxoethoxy)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate
CID 42606143
2-morpholin-4-ylethyl 3-[[3-[4-(methanesulfinamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate
CID 141240182
3-(4-bromophenyl)-7-[(4-methylphenyl)methoxy]chromen-4-one
CID 2013461
ethyl 4-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate
CID 67279205
4-methyl-N-[4-(3-phenylmethoxyphenyl)phenyl]benzenesulfonamide
CID 169372382
N-[3-[(4-ethoxyphenoxy)methyl]phenyl]-4-methylbenzenesulfonamide
CID 169372191
[3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 6997446
3-(4-hydroxyphenyl)-7-[[3-(5H-tetrazol-5-yl)phenyl]methoxy]chromen-4-one
CID 67279126
methyl 3-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxymethyl]benzoate
CID 8525344
propan-2-yl 3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate
CID 42606964
(4-oxo-3-phenylchromen-7-yl) 2-(3-methylphenoxy)acetate
CID 8913102
methyl 5-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]sulfamoyl]-2-methylbenzoate
CID 58937149

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate?
The IUPAC name of methyl 3-[[3-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate (CID 68739172) is methyl 3-[[3-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 3-[[3-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 3-[[3-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate is COC(=O)c1cccc(COc2ccc3c(=O)c(-c4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4)coc3c2)c1.
What is the InChIKey of methyl 3-[[3-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate?
The InChIKey is FONJRTAJESCEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO7S/c1-20-6-13-26(14-7-20)40(35,36)32-24-10-8-22(9-11-24)28-19-39-29-17-25(12-15-27(29)30(28)33)38-18-21-4-3-5-23(16-21)31(34)37-2/h3-17,19,32H,18H2,1-2H3.
What are the key properties of methyl 3-[[3-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate?
methyl 3-[[3-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate has a molecular weight of 555.61 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate is sourced from PubChem (CID 68739172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).