[1-[3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium

C21H21Br2NO7P+ — CID 173041123

IUPAC[1-[3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium
SMILESCC(O)([PH+]=O)c1cc(Br)c(Oc2ccc(O)c(C(=O)N3CCC(C(=O)O)CC3)c2)c(Br)c1
InChIInChI=1S/C21H20Br2NO7P/c1-21(29,32-30)12-8-15(22)18(16(23)9-12)31-13-2-3-17(25)14(10-13)19(26)24-6-4-11(5-7-24)20(27)28/h2-3,8-11,25,29H,4-7H2,1H3,(H,27,28)/p+1
InChIKeyJJLALKOOWACPRJ-UHFFFAOYSA-O
MW590.18 g/mol
LogP4.84
Rot. Bonds6

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

[1-[3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium (PubChem CID 173041123) has the molecular formula C21H21Br2NO7P+ and a molecular weight of 590.18 g/mol. Its IUPAC name is [1-[3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium.

Molecular Properties

Compound Name[1-[3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium
PubChem CID173041123
Molecular FormulaC21H21Br2NO7P+
Molecular Weight590.18 g/mol
Exact Mass587.94
IUPAC Name[1-[3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium
SMILESCC(O)([PH+]=O)c1cc(Br)c(Oc2ccc(O)c(C(=O)N3CCC(C(=O)O)CC3)c2)c(Br)c1
InChIInChI=1S/C21H20Br2NO7P/c1-21(29,32-30)12-8-15(22)18(16(23)9-12)31-13-2-3-17(25)14(10-13)19(26)24-6-4-11(5-7-24)20(27)28/h2-3,8-11,25,29H,4-7H2,1H3,(H,27,28)/p+1
InChIKeyJJLALKOOWACPRJ-UHFFFAOYSA-O
XLogP4.84
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.18
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium
CID 123723793
[1-[3,5-dibromo-4-[3-[(3-carboxyphenyl)methylcarbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium
CID 154222109
1-(5-chloro-2-hydroxybenzoyl)piperidine-4-carboxylic acid
CID 24691005
1-(2-hydroxy-5-methoxybenzoyl)piperidine-3-carboxylic acid
CID 43355913
2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]-methylamino]-3-methylbutanoic acid
CID 67041650
1-(2-amino-5-bromobenzoyl)piperidine-4-carboxylic acid
CID 110451174
1-(5-bromo-2-hydroxybenzoyl)-N-methylpiperidine-4-carboxamide
CID 47142739
(2-bromo-5-methoxyphenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 62085963
1-(4-hydroxy-3-methoxybenzoyl)piperidine-4-carboxylic acid
CID 110465982
[3,5-dibromo-4-[3-(2-ethoxycarbonylpyrrolidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid
CID 67042121
(4-chloropiperidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 63390640
1-(4-propan-2-yloxybenzoyl)piperidine-4-carboxylic acid
CID 17200636

Frequently Asked Questions

What is the IUPAC name of [1-[3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium?
The IUPAC name of [1-[3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium (CID 173041123) is [1-[3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium.
What is the SMILES notation for [1-[3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium?
The canonical SMILES for [1-[3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium is CC(O)([PH+]=O)c1cc(Br)c(Oc2ccc(O)c(C(=O)N3CCC(C(=O)O)CC3)c2)c(Br)c1.
What is the InChIKey of [1-[3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium?
The InChIKey is JJLALKOOWACPRJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20Br2NO7P/c1-21(29,32-30)12-8-15(22)18(16(23)9-12)31-13-2-3-17(25)14(10-13)19(26)24-6-4-11(5-7-24)20(27)28/h2-3,8-11,25,29H,4-7H2,1H3,(H,27,28)/p+1.
What are the key properties of [1-[3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium?
[1-[3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium has a molecular weight of 590.18 g/mol, XLogP of 4.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium is sourced from PubChem (CID 173041123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).