4-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-7-hydroxy-3,4-dihydrochromen-2-one

C21H25NO5 — CID 20984977

IUPAC4-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-7-hydroxy-3,4-dihydrochromen-2-one
SMILESCCOc1cc(C2CC(=O)Oc3cc(O)ccc32)ccc1OCCN(C)C
InChIInChI=1S/C21H25NO5/c1-4-25-20-11-14(5-8-18(20)26-10-9-22(2)3)17-13-21(24)27-19-12-15(23)6-7-16(17)19/h5-8,11-12,17,23H,4,9-10,13H2,1-3H3
InChIKeyCJNGAABQLCHHKN-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.17
Rot. Bonds7

About 4-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-7-hydroxy-3,4-dihydrochromen-2-one

4-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-7-hydroxy-3,4-dihydrochromen-2-one (PubChem CID 20984977) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-7-hydroxy-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name4-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-7-hydroxy-3,4-dihydrochromen-2-one
PubChem CID20984977
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name4-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-7-hydroxy-3,4-dihydrochromen-2-one
SMILESCCOc1cc(C2CC(=O)Oc3cc(O)ccc32)ccc1OCCN(C)C
InChIInChI=1S/C21H25NO5/c1-4-25-20-11-14(5-8-18(20)26-10-9-22(2)3)17-13-21(24)27-19-12-15(23)6-7-16(17)19/h5-8,11-12,17,23H,4,9-10,13H2,1-3H3
InChIKeyCJNGAABQLCHHKN-UHFFFAOYSA-N
XLogP3.17
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one
CID 78101646
4-(2-ethoxy-4-methoxyphenyl)-7-hydroxy-3,4-dihydrochromen-2-one
CID 20984581
(4R)-7-ethoxy-4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one;(4S)-7-ethoxy-4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 158798146
2-[[4-(4-ethoxy-3-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
CID 20993736
2-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
CID 20987087
2-[[4-(3-methoxy-4-propoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
CID 22686076
2-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
CID 20990391
(4R)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3,4-dihydrochromen-2-one;(4S)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3,4-dihydrochromen-2-one;(4R)-4-(4-hydroxyphenyl)-7-propoxy-3,4-dihydrochromen-2-one;(4S)-4-(4-hydroxyphenyl)-7-propoxy-3,4-dihydrochromen-2-one;(4R)-7-methoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one;(4S)-7-methoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 159625686
4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 101088863
4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one;methane
CID 145124096
2-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methylamino]ethanol
CID 39291383
(4R)-4-(3-hydroxy-4-methoxyphenyl)-5,7-dimethoxy-3,4-dihydrochromen-2-one;(4S)-4-(3-hydroxy-4-methoxyphenyl)-5,7-dimethoxy-3,4-dihydrochromen-2-one;(4R)-4-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3,4-dihydrochromen-2-one;(4S)-4-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3,4-dihydrochromen-2-one;(4R)-4-(4-hydroxyphenyl)-5,7-dimethoxy-3,4-dihydrochromen-2-one;(4S)-4-(4-hydroxyphenyl)-5,7-dimethoxy-3,4-dihydrochromen-2-one
CID 159529781

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-7-hydroxy-3,4-dihydrochromen-2-one?
The IUPAC name of 4-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-7-hydroxy-3,4-dihydrochromen-2-one (CID 20984977) is 4-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-7-hydroxy-3,4-dihydrochromen-2-one.
What is the SMILES notation for 4-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-7-hydroxy-3,4-dihydrochromen-2-one?
The canonical SMILES for 4-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-7-hydroxy-3,4-dihydrochromen-2-one is CCOc1cc(C2CC(=O)Oc3cc(O)ccc32)ccc1OCCN(C)C.
What is the InChIKey of 4-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-7-hydroxy-3,4-dihydrochromen-2-one?
The InChIKey is CJNGAABQLCHHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-4-25-20-11-14(5-8-18(20)26-10-9-22(2)3)17-13-21(24)27-19-12-15(23)6-7-16(17)19/h5-8,11-12,17,23H,4,9-10,13H2,1-3H3.
What are the key properties of 4-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-7-hydroxy-3,4-dihydrochromen-2-one?
4-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-7-hydroxy-3,4-dihydrochromen-2-one has a molecular weight of 371.43 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-7-hydroxy-3,4-dihydrochromen-2-one is sourced from PubChem (CID 20984977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).