[1-[3,5-dibromo-4-[3-[(3-carboxyphenyl)methylcarbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium

C23H19Br2NO7P+ — CID 154222109

IUPAC[1-[3,5-dibromo-4-[3-[(3-carboxyphenyl)methylcarbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium
SMILESCC(O)([PH+]=O)c1cc(Br)c(Oc2ccc(O)c(C(=O)NCc3cccc(C(=O)O)c3)c2)c(Br)c1
InChIInChI=1S/C23H18Br2NO7P/c1-23(31,34-32)14-8-17(24)20(18(25)9-14)33-15-5-6-19(27)16(10-15)21(28)26-11-12-3-2-4-13(7-12)22(29)30/h2-10,27,31H,11H2,1H3,(H,26,28)(H,29,30)/p+1
InChIKeyNQNKJPXFVZAIIN-UHFFFAOYSA-O
MW612.19 g/mol
LogP5.53
Rot. Bonds8

About [1-[3,5-dibromo-4-[3-[(3-carboxyphenyl)methylcarbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium

[1-[3,5-dibromo-4-[3-[(3-carboxyphenyl)methylcarbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium (PubChem CID 154222109) has the molecular formula C23H19Br2NO7P+ and a molecular weight of 612.19 g/mol. Its IUPAC name is [1-[3,5-dibromo-4-[3-[(3-carboxyphenyl)methylcarbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium.

Molecular Properties

Compound Name[1-[3,5-dibromo-4-[3-[(3-carboxyphenyl)methylcarbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium
PubChem CID154222109
Molecular FormulaC23H19Br2NO7P+
Molecular Weight612.19 g/mol
Exact Mass609.93
IUPAC Name[1-[3,5-dibromo-4-[3-[(3-carboxyphenyl)methylcarbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium
SMILESCC(O)([PH+]=O)c1cc(Br)c(Oc2ccc(O)c(C(=O)NCc3cccc(C(=O)O)c3)c2)c(Br)c1
InChIInChI=1S/C23H18Br2NO7P/c1-23(31,34-32)14-8-17(24)20(18(25)9-14)33-15-5-6-19(27)16(10-15)21(28)26-11-12-3-2-4-13(7-12)22(29)30/h2-10,27,31H,11H2,1H3,(H,26,28)(H,29,30)/p+1
InChIKeyNQNKJPXFVZAIIN-UHFFFAOYSA-O
XLogP5.53
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.19
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-amino-2,6-dimethylphenoxy)-N-benzyl-2-hydroxybenzamide
CID 59041777
3-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]benzoic acid
CID 82808720
3-[[(3,4-dihydroxybenzoyl)amino]methyl]benzoic acid
CID 107728027
3-[[(4-bromo-2-fluorobenzoyl)amino]methyl]benzoic acid
CID 60894951
2-hydroxy-5-methoxy-N-[(3-methylphenyl)methyl]benzamide
CID 60728918
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
3-[[(4-fluoro-2-hydroxybenzoyl)amino]methyl]benzoic acid
CID 107013440
3-[[[2-(2-hydroxyphenyl)acetyl]amino]methyl]benzoic acid
CID 80722615
2-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid
CID 23648134
ethyl 3-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxyphenyl]methyl]benzoate
CID 67042122
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
2-hydroxy-5-methoxy-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 112827443

Frequently Asked Questions

What is the IUPAC name of [1-[3,5-dibromo-4-[3-[(3-carboxyphenyl)methylcarbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium?
The IUPAC name of [1-[3,5-dibromo-4-[3-[(3-carboxyphenyl)methylcarbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium (CID 154222109) is [1-[3,5-dibromo-4-[3-[(3-carboxyphenyl)methylcarbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium.
What is the SMILES notation for [1-[3,5-dibromo-4-[3-[(3-carboxyphenyl)methylcarbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium?
The canonical SMILES for [1-[3,5-dibromo-4-[3-[(3-carboxyphenyl)methylcarbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium is CC(O)([PH+]=O)c1cc(Br)c(Oc2ccc(O)c(C(=O)NCc3cccc(C(=O)O)c3)c2)c(Br)c1.
What is the InChIKey of [1-[3,5-dibromo-4-[3-[(3-carboxyphenyl)methylcarbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium?
The InChIKey is NQNKJPXFVZAIIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18Br2NO7P/c1-23(31,34-32)14-8-17(24)20(18(25)9-14)33-15-5-6-19(27)16(10-15)21(28)26-11-12-3-2-4-13(7-12)22(29)30/h2-10,27,31H,11H2,1H3,(H,26,28)(H,29,30)/p+1.
What are the key properties of [1-[3,5-dibromo-4-[3-[(3-carboxyphenyl)methylcarbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium?
[1-[3,5-dibromo-4-[3-[(3-carboxyphenyl)methylcarbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium has a molecular weight of 612.19 g/mol, XLogP of 5.53, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,5-dibromo-4-[3-[(3-carboxyphenyl)methylcarbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium is sourced from PubChem (CID 154222109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).