methyl 3-[[2-[4-[2-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate

C52H49N3O11 — CID 71724556

IUPACmethyl 3-[[2-[4-[2-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(CCCCOc5ccc(-c6cc(=O)c7cc(C)ccc7o6)cc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIInChI=1S/C52H49N3O11/c1-35-13-22-47-44(30-35)45(56)32-48(65-47)37-14-18-41(19-15-37)62-24-6-5-10-40-33-55(54-53-40)23-25-60-26-27-61-28-29-63-42-20-16-38(17-21-42)50-51(49(57)43-11-3-4-12-46(43)66-50)64-34-36-8-7-9-39(31-36)52(58)59-2/h3-4,7-9,11-22,30-33H,5-6,10,23-29,34H2,1-2H3
InChIKeyXPOAQLLMLVZEMA-UHFFFAOYSA-N
MW891.97 g/mol
LogP9.01
Rot. Bonds22

About methyl 3-[[2-[4-[2-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate

methyl 3-[[2-[4-[2-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate (PubChem CID 71724556) has the molecular formula C52H49N3O11 and a molecular weight of 891.97 g/mol. Its IUPAC name is methyl 3-[[2-[4-[2-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-[2-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate
PubChem CID71724556
Molecular FormulaC52H49N3O11
Molecular Weight891.97 g/mol
Exact Mass891.34
IUPAC Namemethyl 3-[[2-[4-[2-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(CCCCOc5ccc(-c6cc(=O)c7cc(C)ccc7o6)cc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIInChI=1S/C52H49N3O11/c1-35-13-22-47-44(30-35)45(56)32-48(65-47)37-14-18-41(19-15-37)62-24-6-5-10-40-33-55(54-53-40)23-25-60-26-27-61-28-29-63-42-20-16-38(17-21-42)50-51(49(57)43-11-3-4-12-46(43)66-50)64-34-36-8-7-9-39(31-36)52(58)59-2/h3-4,7-9,11-22,30-33H,5-6,10,23-29,34H2,1-2H3
InChIKeyXPOAQLLMLVZEMA-UHFFFAOYSA-N
XLogP9.01
TPSA163.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.97
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3-[[2-[4-[2-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-[2-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate?
The IUPAC name of methyl 3-[[2-[4-[2-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate (CID 71724556) is methyl 3-[[2-[4-[2-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 3-[[2-[4-[2-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 3-[[2-[4-[2-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate is COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(CCCCOc5ccc(-c6cc(=O)c7cc(C)ccc7o6)cc5)nn4)cc3)oc3ccccc3c2=O)c1.
What is the InChIKey of methyl 3-[[2-[4-[2-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate?
The InChIKey is XPOAQLLMLVZEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49N3O11/c1-35-13-22-47-44(30-35)45(56)32-48(65-47)37-14-18-41(19-15-37)62-24-6-5-10-40-33-55(54-53-40)23-25-60-26-27-61-28-29-63-42-20-16-38(17-21-42)50-51(49(57)43-11-3-4-12-46(43)66-50)64-34-36-8-7-9-39(31-36)52(58)59-2/h3-4,7-9,11-22,30-33H,5-6,10,23-29,34H2,1-2H3.
What are the key properties of methyl 3-[[2-[4-[2-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate?
methyl 3-[[2-[4-[2-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate has a molecular weight of 891.97 g/mol, XLogP of 9.01, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-[2-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate is sourced from PubChem (CID 71724556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).