2-[4-bromo-2-[3-(oxan-4-ylamino)propoxy]phenyl]-8-chlorochromen-4-one

C23H23BrClNO4 — CID 175908638

IUPAC2-[4-bromo-2-[3-(oxan-4-ylamino)propoxy]phenyl]-8-chlorochromen-4-one
SMILESO=c1cc(-c2ccc(Br)cc2OCCCNC2CCOCC2)oc2c(Cl)cccc12
InChIInChI=1S/C23H23BrClNO4/c24-15-5-6-18(22-14-20(27)17-3-1-4-19(25)23(17)30-22)21(13-15)29-10-2-9-26-16-7-11-28-12-8-16/h1,3-6,13-14,16,26H,2,7-12H2
InChIKeyMHASKAWSXUUGPD-UHFFFAOYSA-N
MW492.80 g/mol
LogP5.41
Rot. Bonds7

About 2-[4-bromo-2-[3-(oxan-4-ylamino)propoxy]phenyl]-8-chlorochromen-4-one

2-[4-bromo-2-[3-(oxan-4-ylamino)propoxy]phenyl]-8-chlorochromen-4-one (PubChem CID 175908638) has the molecular formula C23H23BrClNO4 and a molecular weight of 492.80 g/mol. Its IUPAC name is 2-[4-bromo-2-[3-(oxan-4-ylamino)propoxy]phenyl]-8-chlorochromen-4-one.

Molecular Properties

Compound Name2-[4-bromo-2-[3-(oxan-4-ylamino)propoxy]phenyl]-8-chlorochromen-4-one
PubChem CID175908638
Molecular FormulaC23H23BrClNO4
Molecular Weight492.80 g/mol
Exact Mass491.05
IUPAC Name2-[4-bromo-2-[3-(oxan-4-ylamino)propoxy]phenyl]-8-chlorochromen-4-one
SMILESO=c1cc(-c2ccc(Br)cc2OCCCNC2CCOCC2)oc2c(Cl)cccc12
InChIInChI=1S/C23H23BrClNO4/c24-15-5-6-18(22-14-20(27)17-3-1-4-19(25)23(17)30-22)21(13-15)29-10-2-9-26-16-7-11-28-12-8-16/h1,3-6,13-14,16,26H,2,7-12H2
InChIKeyMHASKAWSXUUGPD-UHFFFAOYSA-N
XLogP5.41
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.80
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one
CID 151649814
2-[4-bromo-2-[2-(2-morpholin-4-ylethoxy)ethoxy]phenyl]-8-chlorochromen-4-one
CID 151521382
3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal
CID 175132462
2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-one
CID 146460335
(3R)-1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid
CID 154928289
4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid
CID 146460214
4-[3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propyl]morpholine-2-carboxylic acid
CID 150752742
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
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
1-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-methylcyclobutane-1-carboxylic acid
CID 146460503

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[3-(oxan-4-ylamino)propoxy]phenyl]-8-chlorochromen-4-one?
The IUPAC name of 2-[4-bromo-2-[3-(oxan-4-ylamino)propoxy]phenyl]-8-chlorochromen-4-one (CID 175908638) is 2-[4-bromo-2-[3-(oxan-4-ylamino)propoxy]phenyl]-8-chlorochromen-4-one.
What is the SMILES notation for 2-[4-bromo-2-[3-(oxan-4-ylamino)propoxy]phenyl]-8-chlorochromen-4-one?
The canonical SMILES for 2-[4-bromo-2-[3-(oxan-4-ylamino)propoxy]phenyl]-8-chlorochromen-4-one is O=c1cc(-c2ccc(Br)cc2OCCCNC2CCOCC2)oc2c(Cl)cccc12.
What is the InChIKey of 2-[4-bromo-2-[3-(oxan-4-ylamino)propoxy]phenyl]-8-chlorochromen-4-one?
The InChIKey is MHASKAWSXUUGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClNO4/c24-15-5-6-18(22-14-20(27)17-3-1-4-19(25)23(17)30-22)21(13-15)29-10-2-9-26-16-7-11-28-12-8-16/h1,3-6,13-14,16,26H,2,7-12H2.
What are the key properties of 2-[4-bromo-2-[3-(oxan-4-ylamino)propoxy]phenyl]-8-chlorochromen-4-one?
2-[4-bromo-2-[3-(oxan-4-ylamino)propoxy]phenyl]-8-chlorochromen-4-one has a molecular weight of 492.80 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[3-(oxan-4-ylamino)propoxy]phenyl]-8-chlorochromen-4-one is sourced from PubChem (CID 175908638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).