ethyl 2-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]acetate

C22H23NO7 — CID 66783370

IUPACethyl 2-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]acetate
SMILESCCOC(=O)CNc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1
InChIInChI=1S/C22H23NO7/c1-5-29-19(25)12-23-14-8-6-13(7-9-14)16-10-15(24)20-17(30-16)11-18(26-2)21(27-3)22(20)28-4/h6-11,23H,5,12H2,1-4H3
InChIKeyLJDHRAZKTZMVCE-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.46
Rot. Bonds8

About ethyl 2-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]acetate

ethyl 2-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]acetate (PubChem CID 66783370) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is ethyl 2-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]acetate
PubChem CID66783370
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Nameethyl 2-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]acetate
SMILESCCOC(=O)CNc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1
InChIInChI=1S/C22H23NO7/c1-5-29-19(25)12-23-14-8-6-13(7-9-14)16-10-15(24)20-17(30-16)11-18(26-2)21(27-3)22(20)28-4/h6-11,23H,5,12H2,1-4H3
InChIKeyLJDHRAZKTZMVCE-UHFFFAOYSA-N
XLogP3.46
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-ethoxy-5-hydroxy-7-methoxy-2-phenylchromen-4-one
CID 11209160
methyl 2-(5-hydroxy-7-methoxy-4-oxo-2-phenylchromen-6-yl)oxyacetate
CID 141463684
2-(4-fluorophenyl)-5-hydroxy-6,7-dimethoxychromen-4-one
CID 57405805
5-hydroxy-6,7-dimethoxy-2-(4-phenylphenyl)chromen-4-one
CID 127039057
(2S)-2-amino-4-methyl-N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]pentanamide
CID 170454003
ethyl 2-(3,4-dimethylanilino)acetate;hydrochloride
CID 163328951
[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl] 4-benzylpiperazine-1-carboxylate
CID 118728182
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]pentan-2-yl]carbamate
CID 170453963
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 3084390
7-ethoxy-5-methoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 72703441
5,7-dimethoxy-2-(4-methylphenyl)chromen-4-one
CID 11623517
(2S)-3-methyl-2-[[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzoyl]amino]butanoic acid
CID 171716791

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]acetate?
The IUPAC name of ethyl 2-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]acetate (CID 66783370) is ethyl 2-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]acetate.
What is the SMILES notation for ethyl 2-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]acetate?
The canonical SMILES for ethyl 2-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]acetate is CCOC(=O)CNc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1.
What is the InChIKey of ethyl 2-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]acetate?
The InChIKey is LJDHRAZKTZMVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO7/c1-5-29-19(25)12-23-14-8-6-13(7-9-14)16-10-15(24)20-17(30-16)11-18(26-2)21(27-3)22(20)28-4/h6-11,23H,5,12H2,1-4H3.
What are the key properties of ethyl 2-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]acetate?
ethyl 2-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]acetate has a molecular weight of 413.43 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]acetate is sourced from PubChem (CID 66783370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).