8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one;perchloric acid

C24H30ClNO7 — CID 126476262

IUPAC8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one;perchloric acid
SMILESCC(C)CN(Cc1c(O)ccc2c(=O)c(-c3ccccc3)coc12)CC(C)C.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C24H29NO3.ClHO4/c1-16(2)12-25(13-17(3)4)14-20-22(26)11-10-19-23(27)21(15-28-24(19)20)18-8-6-5-7-9-18;2-1(3,4)5/h5-11,15-17,26H,12-14H2,1-4H3;(H,2,3,4,5)
InChIKeyXDSDFFHAXCBNSI-UHFFFAOYSA-N
MW479.96 g/mol
LogP1.16
Rot. Bonds7

About 8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one;perchloric acid

8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one;perchloric acid (PubChem CID 126476262) has the molecular formula C24H30ClNO7 and a molecular weight of 479.96 g/mol. Its IUPAC name is 8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one;perchloric acid.

Molecular Properties

Compound Name8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one;perchloric acid
PubChem CID126476262
Molecular FormulaC24H30ClNO7
Molecular Weight479.96 g/mol
Exact Mass479.17
IUPAC Name8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one;perchloric acid
SMILESCC(C)CN(Cc1c(O)ccc2c(=O)c(-c3ccccc3)coc12)CC(C)C.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C24H29NO3.ClHO4/c1-16(2)12-25(13-17(3)4)14-20-22(26)11-10-19-23(27)21(15-28-24(19)20)18-8-6-5-7-9-18;2-1(3,4)5/h5-11,15-17,26H,12-14H2,1-4H3;(H,2,3,4,5)
InChIKeyXDSDFFHAXCBNSI-UHFFFAOYSA-N
XLogP1.16
TPSA143.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-(diethylaminomethyl)-7-hydroxy-3-phenylchromen-4-one;hydrochloride
CID 24746917
8-[[butyl(ethyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one
CID 23849799
3-(4-chlorophenyl)-8-(diethylaminomethyl)-7-hydroxychromen-4-one
CID 5345034
3-(4-chlorophenyl)-8-[(dipropylamino)methyl]-7-hydroxychromen-4-one
CID 5451599
7-[[bis(2-methylpropyl)amino]methyl]-3-phenyl-1,2-benzoxazol-6-ol
CID 136752928
8-(diethylaminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-4-one;hydrochloride
CID 163331027
8-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-phenylchromen-4-one
CID 5448691
7-hydroxy-8-(morpholin-4-ylmethyl)-3-phenylchromen-4-one;hydrochloride
CID 126476287
8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-3-phenylchromen-4-one
CID 6958049
8-[[benzyl(methyl)amino]methyl]-3-(2-chlorophenyl)-7-hydroxychromen-4-one
CID 5446900
4-[[bis(2-methylpropyl)amino]methyl]-6-hydroxy-7-phenylchromen-2-one
CID 2006230
8-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)-7-hydroxychromen-4-one
CID 5451602

Frequently Asked Questions

What is the IUPAC name of 8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one;perchloric acid?
The IUPAC name of 8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one;perchloric acid (CID 126476262) is 8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one;perchloric acid.
What is the SMILES notation for 8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one;perchloric acid?
The canonical SMILES for 8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one;perchloric acid is CC(C)CN(Cc1c(O)ccc2c(=O)c(-c3ccccc3)coc12)CC(C)C.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of 8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one;perchloric acid?
The InChIKey is XDSDFFHAXCBNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3.ClHO4/c1-16(2)12-25(13-17(3)4)14-20-22(26)11-10-19-23(27)21(15-28-24(19)20)18-8-6-5-7-9-18;2-1(3,4)5/h5-11,15-17,26H,12-14H2,1-4H3;(H,2,3,4,5).
What are the key properties of 8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one;perchloric acid?
8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one;perchloric acid has a molecular weight of 479.96 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one;perchloric acid is sourced from PubChem (CID 126476262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).