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

C21H21Br2NO6P+ — CID 123723793

IUPAC[3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium
SMILESC[P+](=O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)N3CCC(C(=O)O)CC3)c2)c(Br)c1
InChIInChI=1S/C21H20Br2NO6P/c1-31(29)11-12-8-16(22)19(17(23)9-12)30-14-2-3-18(25)15(10-14)20(26)24-6-4-13(5-7-24)21(27)28/h2-3,8-10,13H,4-7,11H2,1H3,(H-,25,26,27,28)/p+1
InChIKeyINOIZDMKSBLBHW-UHFFFAOYSA-O
MW574.18 g/mol
LogP5.60
Rot. Bonds6

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

[3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium (PubChem CID 123723793) has the molecular formula C21H21Br2NO6P+ and a molecular weight of 574.18 g/mol. Its IUPAC name is [3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium.

Molecular Properties

Compound Name[3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium
PubChem CID123723793
Molecular FormulaC21H21Br2NO6P+
Molecular Weight574.18 g/mol
Exact Mass571.95
IUPAC Name[3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium
SMILESC[P+](=O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)N3CCC(C(=O)O)CC3)c2)c(Br)c1
InChIInChI=1S/C21H20Br2NO6P/c1-31(29)11-12-8-16(22)19(17(23)9-12)30-14-2-3-18(25)15(10-14)20(26)24-6-4-13(5-7-24)21(27)28/h2-3,8-10,13H,4-7,11H2,1H3,(H-,25,26,27,28)/p+1
InChIKeyINOIZDMKSBLBHW-UHFFFAOYSA-O
XLogP5.60
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.18
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium
CID 173041123
1-(5-chloro-2-hydroxybenzoyl)piperidine-4-carboxylic acid
CID 24691005
1-(2-hydroxy-5-methoxybenzoyl)piperidine-3-carboxylic acid
CID 43355913
[3,5-dibromo-4-[3-(2-ethoxycarbonylpyrrolidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid
CID 67042121
1-(2-amino-5-bromobenzoyl)piperidine-4-carboxylic acid
CID 110451174
1-(5-bromo-2-hydroxybenzoyl)-N-methylpiperidine-4-carboxamide
CID 47142739
1-(4-hydroxy-3-methoxybenzoyl)piperidine-4-carboxylic acid
CID 110465982
1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427057
(4-chloropiperidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 63390640
1-(2-amino-4-bromobenzoyl)piperidine-4-carboxylic acid
CID 79722642
(2-hydroxy-5-methoxyphenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114501379
(4-benzylpiperidin-1-yl)-(2-bromo-5-methoxyphenyl)methanone
CID 27553728

Frequently Asked Questions

What is the IUPAC name of [3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium?
The IUPAC name of [3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium (CID 123723793) is [3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium.
What is the SMILES notation for [3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium?
The canonical SMILES for [3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium is C[P+](=O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)N3CCC(C(=O)O)CC3)c2)c(Br)c1.
What is the InChIKey of [3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium?
The InChIKey is INOIZDMKSBLBHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20Br2NO6P/c1-31(29)11-12-8-16(22)19(17(23)9-12)30-14-2-3-18(25)15(10-14)20(26)24-6-4-13(5-7-24)21(27)28/h2-3,8-10,13H,4-7,11H2,1H3,(H-,25,26,27,28)/p+1.
What are the key properties of [3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium?
[3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium has a molecular weight of 574.18 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibromo-4-[3-(4-carboxypiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium is sourced from PubChem (CID 123723793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).