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

C23H27NO4 — CID 3033107

IUPAC2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylchromen-4-one
SMILESCc1c(-c2ccc(OCC(O)CNC(C)(C)C)cc2)oc2ccccc2c1=O
InChIInChI=1S/C23H27NO4/c1-15-21(26)19-7-5-6-8-20(19)28-22(15)16-9-11-18(12-10-16)27-14-17(25)13-24-23(2,3)4/h5-12,17,24-25H,13-14H2,1-4H3
InChIKeyIURAAQXYILAPPL-UHFFFAOYSA-N
MW381.47 g/mol
LogP3.90
Rot. Bonds6

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

2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylchromen-4-one (PubChem CID 3033107) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylchromen-4-one.

Molecular Properties

Compound Name2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylchromen-4-one
PubChem CID3033107
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylchromen-4-one
SMILESCc1c(-c2ccc(OCC(O)CNC(C)(C)C)cc2)oc2ccccc2c1=O
InChIInChI=1S/C23H27NO4/c1-15-21(26)19-7-5-6-8-20(19)28-22(15)16-9-11-18(12-10-16)27-14-17(25)13-24-23(2,3)4/h5-12,17,24-25H,13-14H2,1-4H3
InChIKeyIURAAQXYILAPPL-UHFFFAOYSA-N
XLogP3.90
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-[3-(tert-butylamino)-2-hydroxypropoxy]-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]chromen-4-one
CID 141259927
3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-2-methylisoquinolin-1-one
CID 86736532
3-hydroxy-2-[4-(2-methylpropoxy)phenyl]chromen-4-one
CID 91901557
2-(4-hydroxyphenyl)-3-methylchromen-4-one
CID 11579699
(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-naphthalen-2-yloxypropan-2-ol
CID 2769824
7-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-6-methyl-1,6-naphthyridin-5-one
CID 70437710
7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxy-2-phenylchromen-4-one
CID 14408569
(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574
7-(3-anilino-2-hydroxypropoxy)-2,3-diphenylchromen-4-one
CID 14626335

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylchromen-4-one?
The IUPAC name of 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylchromen-4-one (CID 3033107) is 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylchromen-4-one.
What is the SMILES notation for 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylchromen-4-one?
The canonical SMILES for 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylchromen-4-one is Cc1c(-c2ccc(OCC(O)CNC(C)(C)C)cc2)oc2ccccc2c1=O.
What is the InChIKey of 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylchromen-4-one?
The InChIKey is IURAAQXYILAPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-15-21(26)19-7-5-6-8-20(19)28-22(15)16-9-11-18(12-10-16)27-14-17(25)13-24-23(2,3)4/h5-12,17,24-25H,13-14H2,1-4H3.
What are the key properties of 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylchromen-4-one?
2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylchromen-4-one has a molecular weight of 381.47 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylchromen-4-one is sourced from PubChem (CID 3033107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).