3-(4-chlorophenyl)-8-[(dipropylamino)methyl]-7-hydroxychromen-4-one

C22H24ClNO3 — CID 5451599

IUPAC3-(4-chlorophenyl)-8-[(dipropylamino)methyl]-7-hydroxychromen-4-one
SMILESCCCN(CCC)Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3)coc12
InChIInChI=1S/C22H24ClNO3/c1-3-11-24(12-4-2)13-18-20(25)10-9-17-21(26)19(14-27-22(17)18)15-5-7-16(23)8-6-15/h5-10,14,25H,3-4,11-13H2,1-2H3
InChIKeyHMIWWXWHZDVFBV-UHFFFAOYSA-N
MW385.89 g/mol
LogP5.44
Rot. Bonds7

About 3-(4-chlorophenyl)-8-[(dipropylamino)methyl]-7-hydroxychromen-4-one

3-(4-chlorophenyl)-8-[(dipropylamino)methyl]-7-hydroxychromen-4-one (PubChem CID 5451599) has the molecular formula C22H24ClNO3 and a molecular weight of 385.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-8-[(dipropylamino)methyl]-7-hydroxychromen-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-8-[(dipropylamino)methyl]-7-hydroxychromen-4-one
PubChem CID5451599
Molecular FormulaC22H24ClNO3
Molecular Weight385.89 g/mol
Exact Mass385.14
IUPAC Name3-(4-chlorophenyl)-8-[(dipropylamino)methyl]-7-hydroxychromen-4-one
SMILESCCCN(CCC)Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3)coc12
InChIInChI=1S/C22H24ClNO3/c1-3-11-24(12-4-2)13-18-20(25)10-9-17-21(26)19(14-27-22(17)18)15-5-7-16(23)8-6-15/h5-10,14,25H,3-4,11-13H2,1-2H3
InChIKeyHMIWWXWHZDVFBV-UHFFFAOYSA-N
XLogP5.44
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.89
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-8-(diethylaminomethyl)-7-hydroxychromen-4-one
CID 5345034
8-[[butyl(ethyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one
CID 23849799
8-(diethylaminomethyl)-7-hydroxy-3-phenylchromen-4-one;hydrochloride
CID 24746917
3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one
CID 6043793
8-(diethylaminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-4-one;hydrochloride
CID 163331027
8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one;perchloric acid
CID 126476262
8-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)-7-hydroxychromen-4-one
CID 5451602
3-(4-chlorophenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 5451612
[3-(4-bromophenyl)-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium
CID 6984386
8-[[benzyl(methyl)amino]methyl]-3-(2-chlorophenyl)-7-hydroxychromen-4-one
CID 5446900
8-[[bis(2-methylpropyl)azaniumyl]methyl]-3-(4-chlorophenyl)-4-oxochromen-7-olate
CID 44665001
4-chloro-2-[(dipropylamino)methyl]phenol
CID 82977690

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-8-[(dipropylamino)methyl]-7-hydroxychromen-4-one?
The IUPAC name of 3-(4-chlorophenyl)-8-[(dipropylamino)methyl]-7-hydroxychromen-4-one (CID 5451599) is 3-(4-chlorophenyl)-8-[(dipropylamino)methyl]-7-hydroxychromen-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-8-[(dipropylamino)methyl]-7-hydroxychromen-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-8-[(dipropylamino)methyl]-7-hydroxychromen-4-one is CCCN(CCC)Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3)coc12.
What is the InChIKey of 3-(4-chlorophenyl)-8-[(dipropylamino)methyl]-7-hydroxychromen-4-one?
The InChIKey is HMIWWXWHZDVFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO3/c1-3-11-24(12-4-2)13-18-20(25)10-9-17-21(26)19(14-27-22(17)18)15-5-7-16(23)8-6-15/h5-10,14,25H,3-4,11-13H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-8-[(dipropylamino)methyl]-7-hydroxychromen-4-one?
3-(4-chlorophenyl)-8-[(dipropylamino)methyl]-7-hydroxychromen-4-one has a molecular weight of 385.89 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-8-[(dipropylamino)methyl]-7-hydroxychromen-4-one is sourced from PubChem (CID 5451599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).