8-[[bis(2-methylpropyl)azaniumyl]methyl]-3-(4-chlorophenyl)-4-oxochromen-7-olate

C24H28ClNO3 — CID 44665001

IUPAC8-[[bis(2-methylpropyl)azaniumyl]methyl]-3-(4-chlorophenyl)-4-oxochromen-7-olate
SMILESCC(C)C[NH+](Cc1c([O-])ccc2c(=O)c(-c3ccc(Cl)cc3)coc12)CC(C)C
InChIInChI=1S/C24H28ClNO3/c1-15(2)11-26(12-16(3)4)13-20-22(27)10-9-19-23(28)21(14-29-24(19)20)17-5-7-18(25)8-6-17/h5-10,14-16,27H,11-13H2,1-4H3
InChIKeyLNRMQNPXCIIECJ-UHFFFAOYSA-N
MW413.95 g/mol
LogP3.88
Rot. Bonds7

About 8-[[bis(2-methylpropyl)azaniumyl]methyl]-3-(4-chlorophenyl)-4-oxochromen-7-olate

8-[[bis(2-methylpropyl)azaniumyl]methyl]-3-(4-chlorophenyl)-4-oxochromen-7-olate (PubChem CID 44665001) has the molecular formula C24H28ClNO3 and a molecular weight of 413.95 g/mol. Its IUPAC name is 8-[[bis(2-methylpropyl)azaniumyl]methyl]-3-(4-chlorophenyl)-4-oxochromen-7-olate.

Molecular Properties

Compound Name8-[[bis(2-methylpropyl)azaniumyl]methyl]-3-(4-chlorophenyl)-4-oxochromen-7-olate
PubChem CID44665001
Molecular FormulaC24H28ClNO3
Molecular Weight413.95 g/mol
Exact Mass413.18
IUPAC Name8-[[bis(2-methylpropyl)azaniumyl]methyl]-3-(4-chlorophenyl)-4-oxochromen-7-olate
SMILESCC(C)C[NH+](Cc1c([O-])ccc2c(=O)c(-c3ccc(Cl)cc3)coc12)CC(C)C
InChIInChI=1S/C24H28ClNO3/c1-15(2)11-26(12-16(3)4)13-20-22(27)10-9-19-23(28)21(14-29-24(19)20)17-5-7-18(25)8-6-17/h5-10,14-16,27H,11-13H2,1-4H3
InChIKeyLNRMQNPXCIIECJ-UHFFFAOYSA-N
XLogP3.88
TPSA57.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-8-(diethylaminomethyl)-7-hydroxychromen-4-one
CID 5345034
3-(4-chlorophenyl)-8-[(dipropylamino)methyl]-7-hydroxychromen-4-one
CID 5451599
[3-(4-bromophenyl)-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium
CID 6984386
3-(4-methoxyphenyl)-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate
CID 44666199
3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one
CID 6043793
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-chlorophenyl)-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one;propan-2-ol
CID 71779826
8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one;perchloric acid
CID 126476262
7-chloro-3-(4-chlorophenyl)-1-benzofuran
CID 621780
(2R)-2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
CID 693182
2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
CID 2792629

Frequently Asked Questions

What is the IUPAC name of 8-[[bis(2-methylpropyl)azaniumyl]methyl]-3-(4-chlorophenyl)-4-oxochromen-7-olate?
The IUPAC name of 8-[[bis(2-methylpropyl)azaniumyl]methyl]-3-(4-chlorophenyl)-4-oxochromen-7-olate (CID 44665001) is 8-[[bis(2-methylpropyl)azaniumyl]methyl]-3-(4-chlorophenyl)-4-oxochromen-7-olate.
What is the SMILES notation for 8-[[bis(2-methylpropyl)azaniumyl]methyl]-3-(4-chlorophenyl)-4-oxochromen-7-olate?
The canonical SMILES for 8-[[bis(2-methylpropyl)azaniumyl]methyl]-3-(4-chlorophenyl)-4-oxochromen-7-olate is CC(C)C[NH+](Cc1c([O-])ccc2c(=O)c(-c3ccc(Cl)cc3)coc12)CC(C)C.
What is the InChIKey of 8-[[bis(2-methylpropyl)azaniumyl]methyl]-3-(4-chlorophenyl)-4-oxochromen-7-olate?
The InChIKey is LNRMQNPXCIIECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO3/c1-15(2)11-26(12-16(3)4)13-20-22(27)10-9-19-23(28)21(14-29-24(19)20)17-5-7-18(25)8-6-17/h5-10,14-16,27H,11-13H2,1-4H3.
What are the key properties of 8-[[bis(2-methylpropyl)azaniumyl]methyl]-3-(4-chlorophenyl)-4-oxochromen-7-olate?
8-[[bis(2-methylpropyl)azaniumyl]methyl]-3-(4-chlorophenyl)-4-oxochromen-7-olate has a molecular weight of 413.95 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[bis(2-methylpropyl)azaniumyl]methyl]-3-(4-chlorophenyl)-4-oxochromen-7-olate is sourced from PubChem (CID 44665001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).