(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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).