[3,5-dibromo-4-[3-(2-ethoxycarbonylpyrrolidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid

C22H24Br2NO7P — CID 67042121

IUPAC[3,5-dibromo-4-[3-(2-ethoxycarbonylpyrrolidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid
SMILESCCOC(=O)C1CCCN1C(=O)c1cc(Oc2c(Br)cc(CP(C)(=O)O)cc2Br)ccc1O
InChIInChI=1S/C22H24Br2NO7P/c1-3-31-22(28)18-5-4-8-25(18)21(27)15-11-14(6-7-19(15)26)32-20-16(23)9-13(10-17(20)24)12-33(2,29)30/h6-7,9-11,18,26H,3-5,8,12H2,1-2H3,(H,29,30)
InChIKeyRVUQLYBASGACCK-UHFFFAOYSA-N
MW605.22 g/mol
LogP5.28
Rot. Bonds7

About [3,5-dibromo-4-[3-(2-ethoxycarbonylpyrrolidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid

[3,5-dibromo-4-[3-(2-ethoxycarbonylpyrrolidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid (PubChem CID 67042121) has the molecular formula C22H24Br2NO7P and a molecular weight of 605.22 g/mol. Its IUPAC name is [3,5-dibromo-4-[3-(2-ethoxycarbonylpyrrolidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid.

Molecular Properties

Compound Name[3,5-dibromo-4-[3-(2-ethoxycarbonylpyrrolidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid
PubChem CID67042121
Molecular FormulaC22H24Br2NO7P
Molecular Weight605.22 g/mol
Exact Mass602.97
IUPAC Name[3,5-dibromo-4-[3-(2-ethoxycarbonylpyrrolidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid
SMILESCCOC(=O)C1CCCN1C(=O)c1cc(Oc2c(Br)cc(CP(C)(=O)O)cc2Br)ccc1O
InChIInChI=1S/C22H24Br2NO7P/c1-3-31-22(28)18-5-4-8-25(18)21(27)15-11-14(6-7-19(15)26)32-20-16(23)9-13(10-17(20)24)12-33(2,29)30/h6-7,9-11,18,26H,3-5,8,12H2,1-2H3,(H,29,30)
InChIKeyRVUQLYBASGACCK-UHFFFAOYSA-N
XLogP5.28
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.22
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-1-(5-fluoro-2-hydroxybenzoyl)piperidine-2-carboxylate
CID 124574664
[3,5-dibromo-4-[3-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid
CID 51037188
ethyl 1-(2-bromo-3-methylbenzoyl)pyrrolidine-2-carboxylate
CID 103913410
ethyl 1-(4-chloro-2-hydroxybenzoyl)piperidine-2-carboxylate
CID 43648357
ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 71431618
[3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium
CID 123723793
ethyl 1-(2,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 106993639
ethyl 1-(5-amino-2-methylbenzoyl)piperidine-2-carboxylate
CID 61290033
ethyl 1-(1,5-dimethylpyrrole-2-carbonyl)pyrrolidine-2-carboxylate
CID 55006109
[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 80678328
ethyl 1-(3-hydroxy-4-iodobenzoyl)piperidine-2-carboxylate
CID 104627941
ethyl 1-(4-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 75925808

Frequently Asked Questions

What is the IUPAC name of [3,5-dibromo-4-[3-(2-ethoxycarbonylpyrrolidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid?
The IUPAC name of [3,5-dibromo-4-[3-(2-ethoxycarbonylpyrrolidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid (CID 67042121) is [3,5-dibromo-4-[3-(2-ethoxycarbonylpyrrolidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid.
What is the SMILES notation for [3,5-dibromo-4-[3-(2-ethoxycarbonylpyrrolidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid?
The canonical SMILES for [3,5-dibromo-4-[3-(2-ethoxycarbonylpyrrolidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid is CCOC(=O)C1CCCN1C(=O)c1cc(Oc2c(Br)cc(CP(C)(=O)O)cc2Br)ccc1O.
What is the InChIKey of [3,5-dibromo-4-[3-(2-ethoxycarbonylpyrrolidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid?
The InChIKey is RVUQLYBASGACCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Br2NO7P/c1-3-31-22(28)18-5-4-8-25(18)21(27)15-11-14(6-7-19(15)26)32-20-16(23)9-13(10-17(20)24)12-33(2,29)30/h6-7,9-11,18,26H,3-5,8,12H2,1-2H3,(H,29,30).
What are the key properties of [3,5-dibromo-4-[3-(2-ethoxycarbonylpyrrolidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid?
[3,5-dibromo-4-[3-(2-ethoxycarbonylpyrrolidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid has a molecular weight of 605.22 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibromo-4-[3-(2-ethoxycarbonylpyrrolidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid is sourced from PubChem (CID 67042121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).