7-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]-2-phenylchromen-4-one

C39H33N3O7 — CID 71724480

IUPAC7-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccc(OCCOCCn3cc(CCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2ccccc12
InChIInChI=1S/C39H33N3O7/c43-34-24-38(48-36-11-5-4-10-32(34)36)28-12-14-30(15-13-28)47-22-21-45-20-18-42-26-29(40-41-42)9-6-19-46-31-16-17-33-35(44)25-37(49-39(33)23-31)27-7-2-1-3-8-27/h1-5,7-8,10-17,23-26H,6,9,18-22H2
InChIKeyDRMQFLGLGDRMMU-UHFFFAOYSA-N
MW655.71 g/mol
LogP6.93
Rot. Bonds14

About 7-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]-2-phenylchromen-4-one

7-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]-2-phenylchromen-4-one (PubChem CID 71724480) has the molecular formula C39H33N3O7 and a molecular weight of 655.71 g/mol. Its IUPAC name is 7-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]-2-phenylchromen-4-one.

Molecular Properties

Compound Name7-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]-2-phenylchromen-4-one
PubChem CID71724480
Molecular FormulaC39H33N3O7
Molecular Weight655.71 g/mol
Exact Mass655.23
IUPAC Name7-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccc(OCCOCCn3cc(CCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2ccccc12
InChIInChI=1S/C39H33N3O7/c43-34-24-38(48-36-11-5-4-10-32(34)36)28-12-14-30(15-13-28)47-22-21-45-20-18-42-26-29(40-41-42)9-6-19-46-31-16-17-33-35(44)25-37(49-39(33)23-31)27-7-2-1-3-8-27/h1-5,7-8,10-17,23-26H,6,9,18-22H2
InChIKeyDRMQFLGLGDRMMU-UHFFFAOYSA-N
XLogP6.93
TPSA118.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.71
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]-2-phenylchromen-4-one?
The IUPAC name of 7-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]-2-phenylchromen-4-one (CID 71724480) is 7-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]-2-phenylchromen-4-one.
What is the SMILES notation for 7-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]-2-phenylchromen-4-one?
The canonical SMILES for 7-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]-2-phenylchromen-4-one is O=c1cc(-c2ccc(OCCOCCn3cc(CCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2ccccc12.
What is the InChIKey of 7-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]-2-phenylchromen-4-one?
The InChIKey is DRMQFLGLGDRMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N3O7/c43-34-24-38(48-36-11-5-4-10-32(34)36)28-12-14-30(15-13-28)47-22-21-45-20-18-42-26-29(40-41-42)9-6-19-46-31-16-17-33-35(44)25-37(49-39(33)23-31)27-7-2-1-3-8-27/h1-5,7-8,10-17,23-26H,6,9,18-22H2.
What are the key properties of 7-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]-2-phenylchromen-4-one?
7-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]-2-phenylchromen-4-one has a molecular weight of 655.71 g/mol, XLogP of 6.93, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[1-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]triazol-4-yl]propoxy]-2-phenylchromen-4-one is sourced from PubChem (CID 71724480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).