3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-4-one

C44H40N2O8 — CID 71453581

IUPAC3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-4-one
SMILESO=c1c(OCCOCCN(CCOCCOc2c(-c3ccccc3)oc3ccccc3c2=O)Cc2ccncc2)c(-c2ccccc2)oc2ccccc12
InChIInChI=1S/C44H40N2O8/c47-39-35-15-7-9-17-37(35)53-41(33-11-3-1-4-12-33)43(39)51-29-27-49-25-23-46(31-32-19-21-45-22-20-32)24-26-50-28-30-52-44-40(48)36-16-8-10-18-38(36)54-42(44)34-13-5-2-6-14-34/h1-22H,23-31H2
InChIKeyTVZZWLCWCUVFJX-UHFFFAOYSA-N
MW724.81 g/mol
LogP7.62
Rot. Bonds18

About 3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-4-one

3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-4-one (PubChem CID 71453581) has the molecular formula C44H40N2O8 and a molecular weight of 724.81 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-4-one.

Molecular Properties

Compound Name3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-4-one
PubChem CID71453581
Molecular FormulaC44H40N2O8
Molecular Weight724.81 g/mol
Exact Mass724.28
IUPAC Name3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-4-one
SMILESO=c1c(OCCOCCN(CCOCCOc2c(-c3ccccc3)oc3ccccc3c2=O)Cc2ccncc2)c(-c2ccccc2)oc2ccccc12
InChIInChI=1S/C44H40N2O8/c47-39-35-15-7-9-17-37(35)53-41(33-11-3-1-4-12-33)43(39)51-29-27-49-25-23-46(31-32-19-21-45-22-20-32)24-26-50-28-30-52-44-40(48)36-16-8-10-18-38(36)54-42(44)34-13-5-2-6-14-34/h1-22H,23-31H2
InChIKeyTVZZWLCWCUVFJX-UHFFFAOYSA-N
XLogP7.62
TPSA113.47 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.81
LogP ≤ 57.62
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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Related Compounds

2-Phenyl-3-pyridin-4-ylmethylene-chroman-4-one
CID 6116651
(3E)-2-phenyl-3-(pyridin-4-ylmethylidene)chromen-4-one
CID 44266353
2-(Pyridin-4-yl)-4h-chromen-4-one
CID 242586
6-(6-Piperidin-1-yl-hexyloxy)-2-pyridin-4-yl-chromen-4-one
CID 14983050
2-[4-[2-[2-[2-[2-[4-(4-Oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one
CID 54578677
2-[4-[2-[2-[2-[2-[4-(4-Oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-3-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one
CID 71451757
1-(4-Methoxyphenyl)-2-(pyridin-4-ylmethyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 4894304
2-morpholino-8-(3-(pyridin-4-yl)phenyl)-4H-chromen-4-one
CID 11956265
2-morpholino-8-(3-(pyridin-2-yl)phenyl)-4H-chromen-4-one
CID 44562531
3-(4-Fluorophenyl)-2-pyridin-4-ylchromen-4-one
CID 56594665
6-Fluoro-2-[4-[2-[2-[2-[2-[4-(6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one
CID 71449936
2-[3-Methoxy-4-[2-[2-[2-[2-[2-methoxy-4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one
CID 71455310

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-4-one?
The IUPAC name of 3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-4-one (CID 71453581) is 3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-4-one.
What is the SMILES notation for 3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-4-one?
The canonical SMILES for 3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-4-one is O=c1c(OCCOCCN(CCOCCOc2c(-c3ccccc3)oc3ccccc3c2=O)Cc2ccncc2)c(-c2ccccc2)oc2ccccc12.
What is the InChIKey of 3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-4-one?
The InChIKey is TVZZWLCWCUVFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N2O8/c47-39-35-15-7-9-17-37(35)53-41(33-11-3-1-4-12-33)43(39)51-29-27-49-25-23-46(31-32-19-21-45-22-20-32)24-26-50-28-30-52-44-40(48)36-16-8-10-18-38(36)54-42(44)34-13-5-2-6-14-34/h1-22H,23-31H2.
What are the key properties of 3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-4-one?
3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-4-one has a molecular weight of 724.81 g/mol, XLogP of 7.62, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-(4-oxo-2-phenylchromen-3-yl)oxyethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]-2-phenylchromen-4-one is sourced from PubChem (CID 71453581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).