2-[4-bromo-2-[2-(2-morpholin-4-ylethoxy)ethoxy]phenyl]-8-chlorochromen-4-one

C23H23BrClNO5 — CID 151521382

IUPAC2-[4-bromo-2-[2-(2-morpholin-4-ylethoxy)ethoxy]phenyl]-8-chlorochromen-4-one
SMILESO=c1cc(-c2ccc(Br)cc2OCCOCCN2CCOCC2)oc2c(Cl)cccc12
InChIInChI=1S/C23H23BrClNO5/c24-16-4-5-18(22-15-20(27)17-2-1-3-19(25)23(17)31-22)21(14-16)30-13-12-29-11-8-26-6-9-28-10-7-26/h1-5,14-15H,6-13H2
InChIKeyPUOFMWJGCSLHEJ-UHFFFAOYSA-N
MW508.80 g/mol
LogP4.60
Rot. Bonds8

About 2-[4-bromo-2-[2-(2-morpholin-4-ylethoxy)ethoxy]phenyl]-8-chlorochromen-4-one

2-[4-bromo-2-[2-(2-morpholin-4-ylethoxy)ethoxy]phenyl]-8-chlorochromen-4-one (PubChem CID 151521382) has the molecular formula C23H23BrClNO5 and a molecular weight of 508.80 g/mol. Its IUPAC name is 2-[4-bromo-2-[2-(2-morpholin-4-ylethoxy)ethoxy]phenyl]-8-chlorochromen-4-one.

Molecular Properties

Compound Name2-[4-bromo-2-[2-(2-morpholin-4-ylethoxy)ethoxy]phenyl]-8-chlorochromen-4-one
PubChem CID151521382
Molecular FormulaC23H23BrClNO5
Molecular Weight508.80 g/mol
Exact Mass507.04
IUPAC Name2-[4-bromo-2-[2-(2-morpholin-4-ylethoxy)ethoxy]phenyl]-8-chlorochromen-4-one
SMILESO=c1cc(-c2ccc(Br)cc2OCCOCCN2CCOCC2)oc2c(Cl)cccc12
InChIInChI=1S/C23H23BrClNO5/c24-16-4-5-18(22-15-20(27)17-2-1-3-19(25)23(17)31-22)21(14-16)30-13-12-29-11-8-26-6-9-28-10-7-26/h1-5,14-15H,6-13H2
InChIKeyPUOFMWJGCSLHEJ-UHFFFAOYSA-N
XLogP4.60
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.80
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propyl]morpholine-2-carboxylic acid
CID 150752742
2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one
CID 151649814
2-[4-bromo-2-[3-(oxan-4-ylamino)propoxy]phenyl]-8-chlorochromen-4-one
CID 175908638
(3R)-1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid
CID 154928289
3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal
CID 175132462
4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid
CID 146460214
2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-one
CID 146460335
1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide
CID 154928278
3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclobutane-1-carboxylic acid
CID 146460142
2-(4-bromophenyl)-8-chlorochromen-4-one
CID 164809854
cis-(1S,3R)-3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclopentane-1-carboxylic acid
CID 156768029
8-chloro-2-[2-(3-cyclopropylsulfonylpropoxy)-4-(trifluoromethyl)phenyl]chromen-4-one
CID 165015800

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[2-(2-morpholin-4-ylethoxy)ethoxy]phenyl]-8-chlorochromen-4-one?
The IUPAC name of 2-[4-bromo-2-[2-(2-morpholin-4-ylethoxy)ethoxy]phenyl]-8-chlorochromen-4-one (CID 151521382) is 2-[4-bromo-2-[2-(2-morpholin-4-ylethoxy)ethoxy]phenyl]-8-chlorochromen-4-one.
What is the SMILES notation for 2-[4-bromo-2-[2-(2-morpholin-4-ylethoxy)ethoxy]phenyl]-8-chlorochromen-4-one?
The canonical SMILES for 2-[4-bromo-2-[2-(2-morpholin-4-ylethoxy)ethoxy]phenyl]-8-chlorochromen-4-one is O=c1cc(-c2ccc(Br)cc2OCCOCCN2CCOCC2)oc2c(Cl)cccc12.
What is the InChIKey of 2-[4-bromo-2-[2-(2-morpholin-4-ylethoxy)ethoxy]phenyl]-8-chlorochromen-4-one?
The InChIKey is PUOFMWJGCSLHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClNO5/c24-16-4-5-18(22-15-20(27)17-2-1-3-19(25)23(17)31-22)21(14-16)30-13-12-29-11-8-26-6-9-28-10-7-26/h1-5,14-15H,6-13H2.
What are the key properties of 2-[4-bromo-2-[2-(2-morpholin-4-ylethoxy)ethoxy]phenyl]-8-chlorochromen-4-one?
2-[4-bromo-2-[2-(2-morpholin-4-ylethoxy)ethoxy]phenyl]-8-chlorochromen-4-one has a molecular weight of 508.80 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[2-(2-morpholin-4-ylethoxy)ethoxy]phenyl]-8-chlorochromen-4-one is sourced from PubChem (CID 151521382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).