7-[2-[benzyl(2H-triazol-4-ylmethyl)amino]ethoxy]-2-phenylchromen-4-one

C27H24N4O3 — CID 123713731

IUPAC7-[2-[benzyl(2H-triazol-4-ylmethyl)amino]ethoxy]-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2cc(OCCN(Cc3ccccc3)Cc3cn[nH]n3)ccc12
InChIInChI=1S/C27H24N4O3/c32-25-16-26(21-9-5-2-6-10-21)34-27-15-23(11-12-24(25)27)33-14-13-31(19-22-17-28-30-29-22)18-20-7-3-1-4-8-20/h1-12,15-17H,13-14,18-19H2,(H,28,29,30)
InChIKeyVKFMJEPJQBMZGH-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.66
Rot. Bonds9

About 7-[2-[benzyl(2H-triazol-4-ylmethyl)amino]ethoxy]-2-phenylchromen-4-one

7-[2-[benzyl(2H-triazol-4-ylmethyl)amino]ethoxy]-2-phenylchromen-4-one (PubChem CID 123713731) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 7-[2-[benzyl(2H-triazol-4-ylmethyl)amino]ethoxy]-2-phenylchromen-4-one.

Molecular Properties

Compound Name7-[2-[benzyl(2H-triazol-4-ylmethyl)amino]ethoxy]-2-phenylchromen-4-one
PubChem CID123713731
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name7-[2-[benzyl(2H-triazol-4-ylmethyl)amino]ethoxy]-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2cc(OCCN(Cc3ccccc3)Cc3cn[nH]n3)ccc12
InChIInChI=1S/C27H24N4O3/c32-25-16-26(21-9-5-2-6-10-21)34-27-15-23(11-12-24(25)27)33-14-13-31(19-22-17-28-30-29-22)18-20-7-3-1-4-8-20/h1-12,15-17H,13-14,18-19H2,(H,28,29,30)
InChIKeyVKFMJEPJQBMZGH-UHFFFAOYSA-N
XLogP4.66
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[benzyl(2H-triazol-4-ylmethyl)amino]ethoxy]-2-phenylchromen-4-one?
The IUPAC name of 7-[2-[benzyl(2H-triazol-4-ylmethyl)amino]ethoxy]-2-phenylchromen-4-one (CID 123713731) is 7-[2-[benzyl(2H-triazol-4-ylmethyl)amino]ethoxy]-2-phenylchromen-4-one.
What is the SMILES notation for 7-[2-[benzyl(2H-triazol-4-ylmethyl)amino]ethoxy]-2-phenylchromen-4-one?
The canonical SMILES for 7-[2-[benzyl(2H-triazol-4-ylmethyl)amino]ethoxy]-2-phenylchromen-4-one is O=c1cc(-c2ccccc2)oc2cc(OCCN(Cc3ccccc3)Cc3cn[nH]n3)ccc12.
What is the InChIKey of 7-[2-[benzyl(2H-triazol-4-ylmethyl)amino]ethoxy]-2-phenylchromen-4-one?
The InChIKey is VKFMJEPJQBMZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c32-25-16-26(21-9-5-2-6-10-21)34-27-15-23(11-12-24(25)27)33-14-13-31(19-22-17-28-30-29-22)18-20-7-3-1-4-8-20/h1-12,15-17H,13-14,18-19H2,(H,28,29,30).
What are the key properties of 7-[2-[benzyl(2H-triazol-4-ylmethyl)amino]ethoxy]-2-phenylchromen-4-one?
7-[2-[benzyl(2H-triazol-4-ylmethyl)amino]ethoxy]-2-phenylchromen-4-one has a molecular weight of 452.51 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[benzyl(2H-triazol-4-ylmethyl)amino]ethoxy]-2-phenylchromen-4-one is sourced from PubChem (CID 123713731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).