2-[[2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]acetic acid

C19H14BrNO7 — CID 7139404

IUPAC2-[[2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)COc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1
InChIInChI=1S/C19H14BrNO7/c20-13-3-1-2-4-14(13)28-16-9-27-15-7-11(5-6-12(15)19(16)25)26-10-17(22)21-8-18(23)24/h1-7,9H,8,10H2,(H,21,22)(H,23,24)
InChIKeyLMNOHFRHGFRIEM-UHFFFAOYSA-N
MW448.23 g/mol
LogP2.93
Rot. Bonds7

About 2-[[2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]acetic acid

2-[[2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]acetic acid (PubChem CID 7139404) has the molecular formula C19H14BrNO7 and a molecular weight of 448.23 g/mol. Its IUPAC name is 2-[[2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]acetic acid
PubChem CID7139404
Molecular FormulaC19H14BrNO7
Molecular Weight448.23 g/mol
Exact Mass447.00
IUPAC Name2-[[2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)COc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1
InChIInChI=1S/C19H14BrNO7/c20-13-3-1-2-4-14(13)28-16-9-27-15-7-11(5-6-12(15)19(16)25)26-10-17(22)21-8-18(23)24/h1-7,9H,8,10H2,(H,21,22)(H,23,24)
InChIKeyLMNOHFRHGFRIEM-UHFFFAOYSA-N
XLogP2.93
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.23
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetamide
CID 2001934
3-(2-bromophenoxy)-7-[2-(4-bromophenyl)-2-oxoethoxy]chromen-4-one
CID 2018465
2-[[2-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]acetate
CID 7139399
[3-(2-bromophenoxy)-4-oxochromen-7-yl] phenyl carbonate
CID 23996254
2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxyacetic acid
CID 7745073
[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-bromobenzoate
CID 2024878
N-benzyl-2-[4-oxo-3-(2,3,5-trimethylphenoxy)chromen-7-yl]oxyacetamide
CID 1193132
[3-(2-bromophenoxy)-4-oxochromen-7-yl] N,N-dimethylcarbamate
CID 1307439
2-[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxy-N-propylacetamide
CID 9372561
2-[[2-(2-bromophenoxy)acetyl]amino]acetic acid
CID 19176585
2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetic acid
CID 7745041
[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
CID 1181326

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]acetic acid (CID 7139404) is 2-[[2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]acetic acid is O=C(O)CNC(=O)COc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1.
What is the InChIKey of 2-[[2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]acetic acid?
The InChIKey is LMNOHFRHGFRIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrNO7/c20-13-3-1-2-4-14(13)28-16-9-27-15-7-11(5-6-12(15)19(16)25)26-10-17(22)21-8-18(23)24/h1-7,9H,8,10H2,(H,21,22)(H,23,24).
What are the key properties of 2-[[2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]acetic acid?
2-[[2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]acetic acid has a molecular weight of 448.23 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]acetic acid is sourced from PubChem (CID 7139404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).