methyl 3-[[3-[4-(2-amino-2-oxoethoxy)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate

C26H21NO7 — CID 42606143

IUPACmethyl 3-[[3-[4-(2-amino-2-oxoethoxy)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc3c(=O)c(-c4ccc(OCC(N)=O)cc4)coc3c2)c1
InChIInChI=1S/C26H21NO7/c1-31-26(30)18-4-2-3-16(11-18)13-32-20-9-10-21-23(12-20)34-14-22(25(21)29)17-5-7-19(8-6-17)33-15-24(27)28/h2-12,14H,13,15H2,1H3,(H2,27,28)
InChIKeyQMLJDJRQXXUTJD-UHFFFAOYSA-N
MW459.45 g/mol
LogP3.69
Rot. Bonds8

About methyl 3-[[3-[4-(2-amino-2-oxoethoxy)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate

methyl 3-[[3-[4-(2-amino-2-oxoethoxy)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate (PubChem CID 42606143) has the molecular formula C26H21NO7 and a molecular weight of 459.45 g/mol. Its IUPAC name is methyl 3-[[3-[4-(2-amino-2-oxoethoxy)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[4-(2-amino-2-oxoethoxy)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate
PubChem CID42606143
Molecular FormulaC26H21NO7
Molecular Weight459.45 g/mol
Exact Mass459.13
IUPAC Namemethyl 3-[[3-[4-(2-amino-2-oxoethoxy)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc3c(=O)c(-c4ccc(OCC(N)=O)cc4)coc3c2)c1
InChIInChI=1S/C26H21NO7/c1-31-26(30)18-4-2-3-16(11-18)13-32-20-9-10-21-23(12-20)34-14-22(25(21)29)17-5-7-19(8-6-17)33-15-24(27)28/h2-12,14H,13,15H2,1H3,(H2,27,28)
InChIKeyQMLJDJRQXXUTJD-UHFFFAOYSA-N
XLogP3.69
TPSA118.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[3-[4-(2-amino-2-oxoethoxy)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate with MolForge

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Related Compounds

methyl 3-[[3-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate
CID 68739172
2-trimethylsilylethyl 3-[[3-(4-carbamoylphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate
CID 42606495
2-morpholin-4-ylethyl 3-[[3-[4-(methanesulfinamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate
CID 141240182
2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetamide
CID 906607
ethyl 4-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate
CID 67279205
N-(1-hydroxy-3-phenylpropan-2-yl)-2-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyacetamide
CID 162959375
2-(4-oxo-3-phenylchromen-7-yl)oxyacetic acid
CID 15122627
3-(4-hydroxyphenyl)-7-[[3-(5H-tetrazol-5-yl)phenyl]methoxy]chromen-4-one
CID 67279126
N-[4-[7-[(3-cyanophenyl)methoxy]-4-oxochromen-3-yl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 141240184
3-(4-chlorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-4-one
CID 2032343
N-benzyl-N-methyl-2-(4-oxo-3-phenylchromen-7-yl)oxyacetamide
CID 2421773
3-(4-bromophenyl)-7-[(4-methylphenyl)methoxy]chromen-4-one
CID 2013461

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[4-(2-amino-2-oxoethoxy)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate?
The IUPAC name of methyl 3-[[3-[4-(2-amino-2-oxoethoxy)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate (CID 42606143) is methyl 3-[[3-[4-(2-amino-2-oxoethoxy)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 3-[[3-[4-(2-amino-2-oxoethoxy)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 3-[[3-[4-(2-amino-2-oxoethoxy)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate is COC(=O)c1cccc(COc2ccc3c(=O)c(-c4ccc(OCC(N)=O)cc4)coc3c2)c1.
What is the InChIKey of methyl 3-[[3-[4-(2-amino-2-oxoethoxy)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate?
The InChIKey is QMLJDJRQXXUTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO7/c1-31-26(30)18-4-2-3-16(11-18)13-32-20-9-10-21-23(12-20)34-14-22(25(21)29)17-5-7-19(8-6-17)33-15-24(27)28/h2-12,14H,13,15H2,1H3,(H2,27,28).
What are the key properties of methyl 3-[[3-[4-(2-amino-2-oxoethoxy)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate?
methyl 3-[[3-[4-(2-amino-2-oxoethoxy)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate has a molecular weight of 459.45 g/mol, XLogP of 3.69, 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-(2-amino-2-oxoethoxy)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate is sourced from PubChem (CID 42606143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).