(2S)-2-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one

C23H29NO6 — CID 171345011

IUPAC(2S)-2-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
SMILESCCN(CC)CC(O)COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC)cc3O2)cc1
InChIInChI=1S/C23H29NO6/c1-4-24(5-2)13-16(25)14-29-17-8-6-15(7-9-17)21-12-20(27)23-19(26)10-18(28-3)11-22(23)30-21/h6-11,16,21,25-26H,4-5,12-14H2,1-3H3/t16?,21-/m0/s1
InChIKeyCZUCENWGJVQINS-MRNPHLECSA-N
MW415.49 g/mol
LogP3.19
Rot. Bonds9

About (2S)-2-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one

(2S)-2-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one (PubChem CID 171345011) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2S)-2-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-2-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
PubChem CID171345011
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name(2S)-2-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
SMILESCCN(CC)CC(O)COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC)cc3O2)cc1
InChIInChI=1S/C23H29NO6/c1-4-24(5-2)13-16(25)14-29-17-8-6-15(7-9-17)21-12-20(27)23-19(26)10-18(28-3)11-22(23)30-21/h6-11,16,21,25-26H,4-5,12-14H2,1-3H3/t16?,21-/m0/s1
InChIKeyCZUCENWGJVQINS-MRNPHLECSA-N
XLogP3.19
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-hydroxy-7-methoxy-2-[4-(3-methylbut-2-enoxy)phenyl]-2,3-dihydrochromen-4-one
CID 42608070
methyl 1-[2-hydroxy-3-[4-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]propyl]piperidine-4-carboxylate
CID 171358667
(2S)-2-[4-[3-[(1-benzylpiperidin-4-yl)amino]-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 171345974
(2S)-2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 162788463
5-hydroxy-7-phenylmethoxy-2-(4-phenylmethoxyphenyl)-2,3-dihydrochromen-4-one
CID 54587409
(2R)-5,7-dihydroxy-2-(3-hydroxy-5-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 163062623
2-(3,4-dibutoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 91715643
7-ethyl-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 143737118
potassium 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 46841773
potassium;(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one;hydride
CID 173056573
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 932
(2R)-5,6-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 163019065

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-2-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one (CID 171345011) is (2S)-2-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-2-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-2-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one is CCN(CC)CC(O)COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC)cc3O2)cc1.
What is the InChIKey of (2S)-2-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one?
The InChIKey is CZUCENWGJVQINS-MRNPHLECSA-N. The full InChI is InChI=1S/C23H29NO6/c1-4-24(5-2)13-16(25)14-29-17-8-6-15(7-9-17)21-12-20(27)23-19(26)10-18(28-3)11-22(23)30-21/h6-11,16,21,25-26H,4-5,12-14H2,1-3H3/t16?,21-/m0/s1.
What are the key properties of (2S)-2-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one?
(2S)-2-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one has a molecular weight of 415.49 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 171345011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).