2-morpholin-4-ylethyl 3-[[3-[4-(methanesulfinamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate

C30H30N2O7S — CID 141240182

IUPAC2-morpholin-4-ylethyl 3-[[3-[4-(methanesulfinamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate
SMILESCS(=O)Nc1ccc(-c2coc3cc(OCc4cccc(C(=O)OCCN5CCOCC5)c4)ccc3c2=O)cc1
InChIInChI=1S/C30H30N2O7S/c1-40(35)31-24-7-5-22(6-8-24)27-20-39-28-18-25(9-10-26(28)29(27)33)38-19-21-3-2-4-23(17-21)30(34)37-16-13-32-11-14-36-15-12-32/h2-10,17-18,20,31H,11-16,19H2,1H3
InChIKeyDITAMPYEWOLHQZ-UHFFFAOYSA-N
MW562.64 g/mol
LogP4.23
Rot. Bonds10

About 2-morpholin-4-ylethyl 3-[[3-[4-(methanesulfinamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate

2-morpholin-4-ylethyl 3-[[3-[4-(methanesulfinamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate (PubChem CID 141240182) has the molecular formula C30H30N2O7S and a molecular weight of 562.64 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 3-[[3-[4-(methanesulfinamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 3-[[3-[4-(methanesulfinamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate
PubChem CID141240182
Molecular FormulaC30H30N2O7S
Molecular Weight562.64 g/mol
Exact Mass562.18
IUPAC Name2-morpholin-4-ylethyl 3-[[3-[4-(methanesulfinamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate
SMILESCS(=O)Nc1ccc(-c2coc3cc(OCc4cccc(C(=O)OCCN5CCOCC5)c4)ccc3c2=O)cc1
InChIInChI=1S/C30H30N2O7S/c1-40(35)31-24-7-5-22(6-8-24)27-20-39-28-18-25(9-10-26(28)29(27)33)38-19-21-3-2-4-23(17-21)30(34)37-16-13-32-11-14-36-15-12-32/h2-10,17-18,20,31H,11-16,19H2,1H3
InChIKeyDITAMPYEWOLHQZ-UHFFFAOYSA-N
XLogP4.23
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.64
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-morpholin-4-ylethyl 3-[[3-[4-(methanesulfinamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate with MolForge

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Related Compounds

2-trimethylsilylethyl 3-[[3-(4-carbamoylphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate
CID 42606495
methyl 3-[[3-[4-(2-amino-2-oxoethoxy)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate
CID 42606143
3-(4-hydroxyphenyl)-7-(6-morpholin-4-ylhexoxy)chromen-4-one
CID 56640470
methyl 3-[[3-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate
CID 68739172
ethyl 4-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate
CID 67279205
3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-7-hydroxychromen-4-one
CID 54759747
7-[4-(4-acetylpiperazin-1-yl)butoxy]-3-phenylchromen-4-one
CID 10971851
7-(2-morpholin-4-yl-2-oxoethoxy)-3-[4-(trifluoromethoxy)phenyl]chromen-4-one
CID 121309102
7-[5-(4-ethylpiperidin-1-yl)pentoxy]-3-(4-hydroxyphenyl)chromen-4-one
CID 56640468
4-[[3-(2-morpholin-4-ylethoxy)phenyl]methoxy]benzoic acid
CID 68727410
3-(4-hydroxyphenyl)-7-[[3-(5H-tetrazol-5-yl)phenyl]methoxy]chromen-4-one
CID 67279126
3-phenyl-7-(4-piperazin-1-ylbutoxy)chromen-4-one
CID 11090179

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 3-[[3-[4-(methanesulfinamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate?
The IUPAC name of 2-morpholin-4-ylethyl 3-[[3-[4-(methanesulfinamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate (CID 141240182) is 2-morpholin-4-ylethyl 3-[[3-[4-(methanesulfinamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate.
What is the SMILES notation for 2-morpholin-4-ylethyl 3-[[3-[4-(methanesulfinamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate?
The canonical SMILES for 2-morpholin-4-ylethyl 3-[[3-[4-(methanesulfinamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate is CS(=O)Nc1ccc(-c2coc3cc(OCc4cccc(C(=O)OCCN5CCOCC5)c4)ccc3c2=O)cc1.
What is the InChIKey of 2-morpholin-4-ylethyl 3-[[3-[4-(methanesulfinamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate?
The InChIKey is DITAMPYEWOLHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O7S/c1-40(35)31-24-7-5-22(6-8-24)27-20-39-28-18-25(9-10-26(28)29(27)33)38-19-21-3-2-4-23(17-21)30(34)37-16-13-32-11-14-36-15-12-32/h2-10,17-18,20,31H,11-16,19H2,1H3.
What are the key properties of 2-morpholin-4-ylethyl 3-[[3-[4-(methanesulfinamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate?
2-morpholin-4-ylethyl 3-[[3-[4-(methanesulfinamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate has a molecular weight of 562.64 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 3-[[3-[4-(methanesulfinamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate is sourced from PubChem (CID 141240182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).