2-[4-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]phenyl]chromen-4-one

C40H32N2O6 — CID 71462483

IUPAC2-[4-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]phenyl]chromen-4-one
SMILESO=c1cc(-c2ccc(OCCN(CCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)Cc3ccncc3)cc2)oc2ccccc12
InChIInChI=1S/C40H32N2O6/c43-35-25-39(47-37-7-3-1-5-33(35)37)29-9-13-31(14-10-29)45-23-21-42(27-28-17-19-41-20-18-28)22-24-46-32-15-11-30(12-16-32)40-26-36(44)34-6-2-4-8-38(34)48-40/h1-20,25-26H,21-24,27H2
InChIKeyNXMMFVWZDPEROW-UHFFFAOYSA-N
MW636.70 g/mol
LogP7.59
Rot. Bonds12

About 2-[4-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]phenyl]chromen-4-one

2-[4-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]phenyl]chromen-4-one (PubChem CID 71462483) has the molecular formula C40H32N2O6 and a molecular weight of 636.70 g/mol. Its IUPAC name is 2-[4-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]phenyl]chromen-4-one.

Molecular Properties

Compound Name2-[4-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]phenyl]chromen-4-one
PubChem CID71462483
Molecular FormulaC40H32N2O6
Molecular Weight636.70 g/mol
Exact Mass636.23
IUPAC Name2-[4-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]phenyl]chromen-4-one
SMILESO=c1cc(-c2ccc(OCCN(CCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)Cc3ccncc3)cc2)oc2ccccc12
InChIInChI=1S/C40H32N2O6/c43-35-25-39(47-37-7-3-1-5-33(35)37)29-9-13-31(14-10-29)45-23-21-42(27-28-17-19-41-20-18-28)22-24-46-32-15-11-30(12-16-32)40-26-36(44)34-6-2-4-8-38(34)48-40/h1-20,25-26H,21-24,27H2
InChIKeyNXMMFVWZDPEROW-UHFFFAOYSA-N
XLogP7.59
TPSA95.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.70
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]phenyl]chromen-4-one?
The IUPAC name of 2-[4-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]phenyl]chromen-4-one (CID 71462483) is 2-[4-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]phenyl]chromen-4-one.
What is the SMILES notation for 2-[4-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]phenyl]chromen-4-one?
The canonical SMILES for 2-[4-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]phenyl]chromen-4-one is O=c1cc(-c2ccc(OCCN(CCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)Cc3ccncc3)cc2)oc2ccccc12.
What is the InChIKey of 2-[4-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]phenyl]chromen-4-one?
The InChIKey is NXMMFVWZDPEROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N2O6/c43-35-25-39(47-37-7-3-1-5-33(35)37)29-9-13-31(14-10-29)45-23-21-42(27-28-17-19-41-20-18-28)22-24-46-32-15-11-30(12-16-32)40-26-36(44)34-6-2-4-8-38(34)48-40/h1-20,25-26H,21-24,27H2.
What are the key properties of 2-[4-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]phenyl]chromen-4-one?
2-[4-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]phenyl]chromen-4-one has a molecular weight of 636.70 g/mol, XLogP of 7.59, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]phenyl]chromen-4-one is sourced from PubChem (CID 71462483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).