2-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid

C21H23NO6 — CID 20987087

IUPAC2-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
SMILESCN(C)CCOc1cccc(C2CC(=O)Oc3cc(OCC(=O)O)ccc32)c1
InChIInChI=1S/C21H23NO6/c1-22(2)8-9-26-15-5-3-4-14(10-15)18-12-21(25)28-19-11-16(6-7-17(18)19)27-13-20(23)24/h3-7,10-11,18H,8-9,12-13H2,1-2H3,(H,23,24)
InChIKeyCPDXQOVANKUNQL-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.53
Rot. Bonds8

About 2-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid

2-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid (PubChem CID 20987087) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
PubChem CID20987087
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name2-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
SMILESCN(C)CCOc1cccc(C2CC(=O)Oc3cc(OCC(=O)O)ccc32)c1
InChIInChI=1S/C21H23NO6/c1-22(2)8-9-26-15-5-3-4-14(10-15)18-12-21(25)28-19-11-16(6-7-17(18)19)27-13-20(23)24/h3-7,10-11,18H,8-9,12-13H2,1-2H3,(H,23,24)
InChIKeyCPDXQOVANKUNQL-UHFFFAOYSA-N
XLogP2.53
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.53
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

2-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
CID 20990391
2-[[4-(3-methoxy-4-propoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
CID 22686076
2-[[4-(4-ethoxy-3-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
CID 20993736
4-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-7-hydroxy-3,4-dihydrochromen-2-one
CID 20984977
(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
(4S)-4-(2,5-dipropoxyphenyl)-7-methoxy-3,4-dihydrochromen-2-one
CID 134834405
2-[[4-(4-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-methylbutanoic acid
CID 22688080
6-[3-(dimethylamino)propoxy]-4-phenyl-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 131710541
(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
7-(4-bromobutoxy)-4-methyl-3,4-dihydrochromen-2-one
CID 155667336
3-[3-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-1,3-oxazolidin-2-one
CID 70193496
7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-4-phenyl-3,4-dihydrochromen-2-one
CID 57335013

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid?
The IUPAC name of 2-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid (CID 20987087) is 2-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid?
The canonical SMILES for 2-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid is CN(C)CCOc1cccc(C2CC(=O)Oc3cc(OCC(=O)O)ccc32)c1.
What is the InChIKey of 2-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid?
The InChIKey is CPDXQOVANKUNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-22(2)8-9-26-15-5-3-4-14(10-15)18-12-21(25)28-19-11-16(6-7-17(18)19)27-13-20(23)24/h3-7,10-11,18H,8-9,12-13H2,1-2H3,(H,23,24).
What are the key properties of 2-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid?
2-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid has a molecular weight of 385.42 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid is sourced from PubChem (CID 20987087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).