2-[3-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]propylamino]-2-oxoacetic acid

C21H17BrClNO7 — CID 154647338

IUPAC2-[3-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]propylamino]-2-oxoacetic acid
SMILESCOc1cc(Br)c(OCCCNC(=O)C(=O)O)cc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C21H17BrClNO7/c1-29-16-9-13(22)18(30-7-3-6-24-20(26)21(27)28)8-12(16)17-10-15(25)11-4-2-5-14(23)19(11)31-17/h2,4-5,8-10H,3,6-7H2,1H3,(H,24,26)(H,27,28)
InChIKeyZWHYBFMWKHWUQK-UHFFFAOYSA-N
MW510.72 g/mol
LogP3.85
Rot. Bonds7

About 2-[3-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]propylamino]-2-oxoacetic acid

2-[3-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]propylamino]-2-oxoacetic acid (PubChem CID 154647338) has the molecular formula C21H17BrClNO7 and a molecular weight of 510.72 g/mol. Its IUPAC name is 2-[3-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]propylamino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]propylamino]-2-oxoacetic acid
PubChem CID154647338
Molecular FormulaC21H17BrClNO7
Molecular Weight510.72 g/mol
Exact Mass508.99
IUPAC Name2-[3-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]propylamino]-2-oxoacetic acid
SMILESCOc1cc(Br)c(OCCCNC(=O)C(=O)O)cc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C21H17BrClNO7/c1-29-16-9-13(22)18(30-7-3-6-24-20(26)21(27)28)8-12(16)17-10-15(25)11-4-2-5-14(23)19(11)31-17/h2,4-5,8-10H,3,6-7H2,1H3,(H,24,26)(H,27,28)
InChIKeyZWHYBFMWKHWUQK-UHFFFAOYSA-N
XLogP3.85
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.72
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]propylamino]-2-oxoacetic acid with MolForge

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Related Compounds

ethyl 6-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]-2-oxohexanoate
CID 165062483
2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]acetic acid
CID 154647312
4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid
CID 146459946
[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-ethoxyphenyl] propaneperoxoate
CID 156786029
2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]-3,3-dimethylbutanoic acid
CID 174198648
[5-bromo-2-(8-chloro-4-oxochromen-2-yl)-4-methylphenyl] propanoate
CID 146460592
1-tert-butyl-3-[2-[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid
CID 174198239
2-[3-(3-aminopropoxy)-4-bromo-2-methoxyphenyl]-8-chlorochromen-4-one
CID 154647340
3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid
CID 154647322
2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one
CID 151649814
3-[2-(8-chloro-4-oxochromen-2-yl)-4,5-dimethoxyphenoxy]cyclobutane-1-carboxylic acid
CID 146460085
1-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]propyl]-3-(4-methylphenyl)sulfonylurea
CID 154928270

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]propylamino]-2-oxoacetic acid?
The IUPAC name of 2-[3-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]propylamino]-2-oxoacetic acid (CID 154647338) is 2-[3-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]propylamino]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]propylamino]-2-oxoacetic acid?
The canonical SMILES for 2-[3-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]propylamino]-2-oxoacetic acid is COc1cc(Br)c(OCCCNC(=O)C(=O)O)cc1-c1cc(=O)c2cccc(Cl)c2o1.
What is the InChIKey of 2-[3-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]propylamino]-2-oxoacetic acid?
The InChIKey is ZWHYBFMWKHWUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClNO7/c1-29-16-9-13(22)18(30-7-3-6-24-20(26)21(27)28)8-12(16)17-10-15(25)11-4-2-5-14(23)19(11)31-17/h2,4-5,8-10H,3,6-7H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 2-[3-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]propylamino]-2-oxoacetic acid?
2-[3-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]propylamino]-2-oxoacetic acid has a molecular weight of 510.72 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]propylamino]-2-oxoacetic acid is sourced from PubChem (CID 154647338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).