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

C21H23NO6 — CID 20990391

IUPAC2-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
SMILESCN(C)CCOc1ccccc1C1CC(=O)Oc2cc(OCC(=O)O)ccc21
InChIInChI=1S/C21H23NO6/c1-22(2)9-10-26-18-6-4-3-5-15(18)17-12-21(25)28-19-11-14(7-8-16(17)19)27-13-20(23)24/h3-8,11,17H,9-10,12-13H2,1-2H3,(H,23,24)
InChIKeyZWHNIINOGSTRDR-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.53
Rot. Bonds8

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

2-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid (PubChem CID 20990391) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
PubChem CID20990391
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name2-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
SMILESCN(C)CCOc1ccccc1C1CC(=O)Oc2cc(OCC(=O)O)ccc21
InChIInChI=1S/C21H23NO6/c1-22(2)9-10-26-18-6-4-3-5-15(18)17-12-21(25)28-19-11-14(7-8-16(17)19)27-13-20(23)24/h3-8,11,17H,9-10,12-13H2,1-2H3,(H,23,24)
InChIKeyZWHNIINOGSTRDR-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-[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-(4-ethoxy-3-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
CID 20993736
(4S)-4-(2,5-dipropoxyphenyl)-7-methoxy-3,4-dihydrochromen-2-one
CID 134834405
4-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-7-hydroxy-3,4-dihydrochromen-2-one
CID 20984977
2-[2-[(4S)-7-(dimethylamino)-2-oxo-3,4-dihydro-1H-quinolin-4-yl]phenoxy]acetic acid
CID 95133159
N,N-dimethyl-2-[2-(oxiran-2-yl)phenoxy]ethanamine
CID 142440877
2-[2-[(2Z)-3,7-dioxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid
CID 110206397
2-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid
CID 91638116
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
(4S)-5,6,7-trimethoxy-4-(2-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 6540077

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid?
The IUPAC name of 2-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid (CID 20990391) is 2-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid?
The canonical SMILES for 2-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid is CN(C)CCOc1ccccc1C1CC(=O)Oc2cc(OCC(=O)O)ccc21.
What is the InChIKey of 2-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid?
The InChIKey is ZWHNIINOGSTRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-22(2)9-10-26-18-6-4-3-5-15(18)17-12-21(25)28-19-11-14(7-8-16(17)19)27-13-20(23)24/h3-8,11,17H,9-10,12-13H2,1-2H3,(H,23,24).
What are the key properties of 2-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid?
2-[[4-[2-[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-[2-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid is sourced from PubChem (CID 20990391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).