7-[6-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]hexoxy]chromen-2-one

C27H25N3O6 — CID 155532692

IUPAC7-[6-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]hexoxy]chromen-2-one
SMILESO=c1ccc2ccc(OCCCCCCn3cc(COc4ccc5ccc(=O)oc5c4)nn3)cc2o1
InChIInChI=1S/C27H25N3O6/c31-26-11-7-19-5-9-22(15-24(19)35-26)33-14-4-2-1-3-13-30-17-21(28-29-30)18-34-23-10-6-20-8-12-27(32)36-25(20)16-23/h5-12,15-17H,1-4,13-14,18H2
InChIKeyOYSRSMJXJKMWDN-UHFFFAOYSA-N
MW487.51 g/mol
LogP4.71
Rot. Bonds11

About 7-[6-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]hexoxy]chromen-2-one

7-[6-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]hexoxy]chromen-2-one (PubChem CID 155532692) has the molecular formula C27H25N3O6 and a molecular weight of 487.51 g/mol. Its IUPAC name is 7-[6-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]hexoxy]chromen-2-one.

Molecular Properties

Compound Name7-[6-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]hexoxy]chromen-2-one
PubChem CID155532692
Molecular FormulaC27H25N3O6
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Name7-[6-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]hexoxy]chromen-2-one
SMILESO=c1ccc2ccc(OCCCCCCn3cc(COc4ccc5ccc(=O)oc5c4)nn3)cc2o1
InChIInChI=1S/C27H25N3O6/c31-26-11-7-19-5-9-22(15-24(19)35-26)33-14-4-2-1-3-13-30-17-21(28-29-30)18-34-23-10-6-20-8-12-27(32)36-25(20)16-23/h5-12,15-17H,1-4,13-14,18H2
InChIKeyOYSRSMJXJKMWDN-UHFFFAOYSA-N
XLogP4.71
TPSA109.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]hexoxy]chromen-2-one?
The IUPAC name of 7-[6-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]hexoxy]chromen-2-one (CID 155532692) is 7-[6-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]hexoxy]chromen-2-one.
What is the SMILES notation for 7-[6-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]hexoxy]chromen-2-one?
The canonical SMILES for 7-[6-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]hexoxy]chromen-2-one is O=c1ccc2ccc(OCCCCCCn3cc(COc4ccc5ccc(=O)oc5c4)nn3)cc2o1.
What is the InChIKey of 7-[6-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]hexoxy]chromen-2-one?
The InChIKey is OYSRSMJXJKMWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6/c31-26-11-7-19-5-9-22(15-24(19)35-26)33-14-4-2-1-3-13-30-17-21(28-29-30)18-34-23-10-6-20-8-12-27(32)36-25(20)16-23/h5-12,15-17H,1-4,13-14,18H2.
What are the key properties of 7-[6-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]hexoxy]chromen-2-one?
7-[6-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]hexoxy]chromen-2-one has a molecular weight of 487.51 g/mol, XLogP of 4.71, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]hexoxy]chromen-2-one is sourced from PubChem (CID 155532692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).