7-[3-(tert-butylamino)-2-hydroxypropoxy]-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]chromen-4-one

C29H40N2O6 — CID 141259927

IUPAC7-[3-(tert-butylamino)-2-hydroxypropoxy]-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]chromen-4-one
SMILESCC(C)(C)NCC(O)COc1ccc(-c2coc3cc(OCC(O)CNC(C)(C)C)ccc3c2=O)cc1
InChIInChI=1S/C29H40N2O6/c1-28(2,3)30-14-20(32)16-35-22-9-7-19(8-10-22)25-18-37-26-13-23(11-12-24(26)27(25)34)36-17-21(33)15-31-29(4,5)6/h7-13,18,20-21,30-33H,14-17H2,1-6H3
InChIKeyLUKAYHALCZOBFP-UHFFFAOYSA-N
MW512.65 g/mol
LogP3.72
Rot. Bonds11

About 7-[3-(tert-butylamino)-2-hydroxypropoxy]-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]chromen-4-one

7-[3-(tert-butylamino)-2-hydroxypropoxy]-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]chromen-4-one (PubChem CID 141259927) has the molecular formula C29H40N2O6 and a molecular weight of 512.65 g/mol. Its IUPAC name is 7-[3-(tert-butylamino)-2-hydroxypropoxy]-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]chromen-4-one.

Molecular Properties

Compound Name7-[3-(tert-butylamino)-2-hydroxypropoxy]-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]chromen-4-one
PubChem CID141259927
Molecular FormulaC29H40N2O6
Molecular Weight512.65 g/mol
Exact Mass512.29
IUPAC Name7-[3-(tert-butylamino)-2-hydroxypropoxy]-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]chromen-4-one
SMILESCC(C)(C)NCC(O)COc1ccc(-c2coc3cc(OCC(O)CNC(C)(C)C)ccc3c2=O)cc1
InChIInChI=1S/C29H40N2O6/c1-28(2,3)30-14-20(32)16-35-22-9-7-19(8-10-22)25-18-37-26-13-23(11-12-24(26)27(25)34)36-17-21(33)15-31-29(4,5)6/h7-13,18,20-21,30-33H,14-17H2,1-6H3
InChIKeyLUKAYHALCZOBFP-UHFFFAOYSA-N
XLogP3.72
TPSA113.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 7-[3-(tert-butylamino)-2-hydroxypropoxy]-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]chromen-4-one with MolForge

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Related Compounds

7-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-[4-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]chromen-4-one
CID 141259931
2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylchromen-4-one
CID 3033107
7-[3-(4-ethoxypiperazin-1-yl)-2-hydroxypropoxy]-3-phenylchromen-4-one
CID 56640606
3-(4-ethoxyphenyl)-7-hydroxychromen-4-one
CID 71406499
7-[3-(dimethylamino)propoxy]-3-[4-[3-(dimethylamino)propoxy]phenyl]chromen-4-one
CID 71698611
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 162994346
7-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 11004658
(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
CID 101075385
1-(tert-butylamino)-3-[4-[4-(trifluoromethyl)phenyl]phenoxy]propan-2-ol
CID 70134512
1-(tert-butylamino)-3-(3-chloro-4-fluorophenoxy)propan-2-ol
CID 115476132
7-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-3-(4-tert-butylphenyl)chromen-4-one
CID 121309110

Frequently Asked Questions

What is the IUPAC name of 7-[3-(tert-butylamino)-2-hydroxypropoxy]-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]chromen-4-one?
The IUPAC name of 7-[3-(tert-butylamino)-2-hydroxypropoxy]-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]chromen-4-one (CID 141259927) is 7-[3-(tert-butylamino)-2-hydroxypropoxy]-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]chromen-4-one.
What is the SMILES notation for 7-[3-(tert-butylamino)-2-hydroxypropoxy]-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]chromen-4-one?
The canonical SMILES for 7-[3-(tert-butylamino)-2-hydroxypropoxy]-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]chromen-4-one is CC(C)(C)NCC(O)COc1ccc(-c2coc3cc(OCC(O)CNC(C)(C)C)ccc3c2=O)cc1.
What is the InChIKey of 7-[3-(tert-butylamino)-2-hydroxypropoxy]-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]chromen-4-one?
The InChIKey is LUKAYHALCZOBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O6/c1-28(2,3)30-14-20(32)16-35-22-9-7-19(8-10-22)25-18-37-26-13-23(11-12-24(26)27(25)34)36-17-21(33)15-31-29(4,5)6/h7-13,18,20-21,30-33H,14-17H2,1-6H3.
What are the key properties of 7-[3-(tert-butylamino)-2-hydroxypropoxy]-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]chromen-4-one?
7-[3-(tert-butylamino)-2-hydroxypropoxy]-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]chromen-4-one has a molecular weight of 512.65 g/mol, XLogP of 3.72, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(tert-butylamino)-2-hydroxypropoxy]-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]chromen-4-one is sourced from PubChem (CID 141259927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).