[4-(5-hydroxy-3,7-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] (2S)-2-aminopropanoate;hydrobromide

C21H22BrNO8 — CID 70553165

IUPAC[4-(5-hydroxy-3,7-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] (2S)-2-aminopropanoate;hydrobromide
SMILESBr.COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC(=O)[C@H](C)N)c(OC)c3)oc2c1
InChIInChI=1S/C21H21NO8.BrH/c1-10(22)21(25)30-14-6-5-11(7-15(14)27-3)19-20(28-4)18(24)17-13(23)8-12(26-2)9-16(17)29-19;/h5-10,23H,22H2,1-4H3;1H/t10-;/m0./s1
InChIKeyCHRZOLRFDWULPE-PPHPATTJSA-N
MW496.31 g/mol
LogP3.02
Rot. Bonds6

About [4-(5-hydroxy-3,7-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] (2S)-2-aminopropanoate;hydrobromide

[4-(5-hydroxy-3,7-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] (2S)-2-aminopropanoate;hydrobromide (PubChem CID 70553165) has the molecular formula C21H22BrNO8 and a molecular weight of 496.31 g/mol. Its IUPAC name is [4-(5-hydroxy-3,7-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] (2S)-2-aminopropanoate;hydrobromide.

Molecular Properties

Compound Name[4-(5-hydroxy-3,7-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] (2S)-2-aminopropanoate;hydrobromide
PubChem CID70553165
Molecular FormulaC21H22BrNO8
Molecular Weight496.31 g/mol
Exact Mass495.05
IUPAC Name[4-(5-hydroxy-3,7-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] (2S)-2-aminopropanoate;hydrobromide
SMILESBr.COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC(=O)[C@H](C)N)c(OC)c3)oc2c1
InChIInChI=1S/C21H21NO8.BrH/c1-10(22)21(25)30-14-6-5-11(7-15(14)27-3)19-20(28-4)18(24)17-13(23)8-12(26-2)9-16(17)29-19;/h5-10,23H,22H2,1-4H3;1H/t10-;/m0./s1
InChIKeyCHRZOLRFDWULPE-PPHPATTJSA-N
XLogP3.02
TPSA130.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.31
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one;methoxymethane
CID 68984342
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
CID 5380905
5-hydroxy-3,7-dimethoxy-2-phenylchromen-4-one
CID 139068259
2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxy-3-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 11634352
2-(4-hydroxyphenyl)-3,5,7-trimethoxychromen-4-one
CID 14414499
2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7-dimethoxychromen-4-one
CID 5466137
[4-(5-hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate
CID 124519226
2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-3,7-dimethoxychromen-4-one
CID 14376225
[4-[3,7-dimethoxy-4-oxo-5-(pyridine-3-carbonyloxy)chromen-2-yl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 20522563
(2S)-2-[[3-[(2S)-2-aminopropanoyl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxycarbonylamino]propanoic acid
CID 142727084
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
CID 5280862
3,5-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxychromen-4-one
CID 12532439

Frequently Asked Questions

What is the IUPAC name of [4-(5-hydroxy-3,7-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] (2S)-2-aminopropanoate;hydrobromide?
The IUPAC name of [4-(5-hydroxy-3,7-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] (2S)-2-aminopropanoate;hydrobromide (CID 70553165) is [4-(5-hydroxy-3,7-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] (2S)-2-aminopropanoate;hydrobromide.
What is the SMILES notation for [4-(5-hydroxy-3,7-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] (2S)-2-aminopropanoate;hydrobromide?
The canonical SMILES for [4-(5-hydroxy-3,7-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] (2S)-2-aminopropanoate;hydrobromide is Br.COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC(=O)[C@H](C)N)c(OC)c3)oc2c1.
What is the InChIKey of [4-(5-hydroxy-3,7-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] (2S)-2-aminopropanoate;hydrobromide?
The InChIKey is CHRZOLRFDWULPE-PPHPATTJSA-N. The full InChI is InChI=1S/C21H21NO8.BrH/c1-10(22)21(25)30-14-6-5-11(7-15(14)27-3)19-20(28-4)18(24)17-13(23)8-12(26-2)9-16(17)29-19;/h5-10,23H,22H2,1-4H3;1H/t10-;/m0./s1.
What are the key properties of [4-(5-hydroxy-3,7-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] (2S)-2-aminopropanoate;hydrobromide?
[4-(5-hydroxy-3,7-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] (2S)-2-aminopropanoate;hydrobromide has a molecular weight of 496.31 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-hydroxy-3,7-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] (2S)-2-aminopropanoate;hydrobromide is sourced from PubChem (CID 70553165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).