methyl 4-[[2-(4-cyanophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzoate

C26H21NO5 — CID 156871315

IUPACmethyl 4-[[2-(4-cyanophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc3c(c2C)OC(c2ccc(C#N)cc2)CC3=O)cc1
InChIInChI=1S/C26H21NO5/c1-16-23(31-15-18-5-9-20(10-6-18)26(29)30-2)12-11-21-22(28)13-24(32-25(16)21)19-7-3-17(14-27)4-8-19/h3-12,24H,13,15H2,1-2H3
InChIKeyJZJFIHIHYQKJQM-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.94
Rot. Bonds5

About methyl 4-[[2-(4-cyanophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzoate

methyl 4-[[2-(4-cyanophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzoate (PubChem CID 156871315) has the molecular formula C26H21NO5 and a molecular weight of 427.46 g/mol. Its IUPAC name is methyl 4-[[2-(4-cyanophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-cyanophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzoate
PubChem CID156871315
Molecular FormulaC26H21NO5
Molecular Weight427.46 g/mol
Exact Mass427.14
IUPAC Namemethyl 4-[[2-(4-cyanophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc3c(c2C)OC(c2ccc(C#N)cc2)CC3=O)cc1
InChIInChI=1S/C26H21NO5/c1-16-23(31-15-18-5-9-20(10-6-18)26(29)30-2)12-11-21-22(28)13-24(32-25(16)21)19-7-3-17(14-27)4-8-19/h3-12,24H,13,15H2,1-2H3
InChIKeyJZJFIHIHYQKJQM-UHFFFAOYSA-N
XLogP4.94
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-cyanophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[2-(4-cyanophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzoate (CID 156871315) is methyl 4-[[2-(4-cyanophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-cyanophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[2-(4-cyanophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzoate is COC(=O)c1ccc(COc2ccc3c(c2C)OC(c2ccc(C#N)cc2)CC3=O)cc1.
What is the InChIKey of methyl 4-[[2-(4-cyanophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzoate?
The InChIKey is JZJFIHIHYQKJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO5/c1-16-23(31-15-18-5-9-20(10-6-18)26(29)30-2)12-11-21-22(28)13-24(32-25(16)21)19-7-3-17(14-27)4-8-19/h3-12,24H,13,15H2,1-2H3.
What are the key properties of methyl 4-[[2-(4-cyanophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzoate?
methyl 4-[[2-(4-cyanophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzoate has a molecular weight of 427.46 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-cyanophenyl)-8-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]benzoate is sourced from PubChem (CID 156871315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).