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

C42H39N3O8 — CID 71724628

IUPAC7-[4-[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccc(OCCOCCOCCn3cc(CCCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2ccccc12
InChIInChI=1S/C42H39N3O8/c46-37-27-41(52-39-12-5-4-11-35(37)39)31-13-15-33(16-14-31)51-25-24-49-23-22-48-21-19-45-29-32(43-44-45)10-6-7-20-50-34-17-18-36-38(47)28-40(53-42(36)26-34)30-8-2-1-3-9-30/h1-5,8-9,11-18,26-29H,6-7,10,19-25H2
InChIKeyXZTZKZMMCGMGPL-UHFFFAOYSA-N
MW713.79 g/mol
LogP7.34
Rot. Bonds18

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

7-[4-[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]-2-phenylchromen-4-one (PubChem CID 71724628) has the molecular formula C42H39N3O8 and a molecular weight of 713.79 g/mol. Its IUPAC name is 7-[4-[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]-2-phenylchromen-4-one.

Molecular Properties

Compound Name7-[4-[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]-2-phenylchromen-4-one
PubChem CID71724628
Molecular FormulaC42H39N3O8
Molecular Weight713.79 g/mol
Exact Mass713.27
IUPAC Name7-[4-[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccc(OCCOCCOCCn3cc(CCCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2ccccc12
InChIInChI=1S/C42H39N3O8/c46-37-27-41(52-39-12-5-4-11-35(37)39)31-13-15-33(16-14-31)51-25-24-49-23-22-48-21-19-45-29-32(43-44-45)10-6-7-20-50-34-17-18-36-38(47)28-40(53-42(36)26-34)30-8-2-1-3-9-30/h1-5,8-9,11-18,26-29H,6-7,10,19-25H2
InChIKeyXZTZKZMMCGMGPL-UHFFFAOYSA-N
XLogP7.34
TPSA128.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.79
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[4-[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]-2-phenylchromen-4-one?
The IUPAC name of 7-[4-[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]-2-phenylchromen-4-one (CID 71724628) is 7-[4-[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]-2-phenylchromen-4-one.
What is the SMILES notation for 7-[4-[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]-2-phenylchromen-4-one?
The canonical SMILES for 7-[4-[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]-2-phenylchromen-4-one is O=c1cc(-c2ccc(OCCOCCOCCn3cc(CCCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2ccccc12.
What is the InChIKey of 7-[4-[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]-2-phenylchromen-4-one?
The InChIKey is XZTZKZMMCGMGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N3O8/c46-37-27-41(52-39-12-5-4-11-35(37)39)31-13-15-33(16-14-31)51-25-24-49-23-22-48-21-19-45-29-32(43-44-45)10-6-7-20-50-34-17-18-36-38(47)28-40(53-42(36)26-34)30-8-2-1-3-9-30/h1-5,8-9,11-18,26-29H,6-7,10,19-25H2.
What are the key properties of 7-[4-[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]-2-phenylchromen-4-one?
7-[4-[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]-2-phenylchromen-4-one has a molecular weight of 713.79 g/mol, XLogP of 7.34, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]-2-phenylchromen-4-one is sourced from PubChem (CID 71724628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).