[3,5-dibromo-4-[4-hydroxy-3-[(1-oxo-1-propan-2-yloxypropan-2-yl)carbamoyl]phenoxy]phenyl]methyl-methylphosphinic acid

C21H24Br2NO7P — CID 67041851

IUPAC[3,5-dibromo-4-[4-hydroxy-3-[(1-oxo-1-propan-2-yloxypropan-2-yl)carbamoyl]phenoxy]phenyl]methyl-methylphosphinic acid
SMILESCC(C)OC(=O)C(C)NC(=O)c1cc(Oc2c(Br)cc(CP(C)(=O)O)cc2Br)ccc1O
InChIInChI=1S/C21H24Br2NO7P/c1-11(2)30-21(27)12(3)24-20(26)15-9-14(5-6-18(15)25)31-19-16(22)7-13(8-17(19)23)10-32(4,28)29/h5-9,11-12,25H,10H2,1-4H3,(H,24,26)(H,28,29)
InChIKeyAGHRNACCAFYITD-UHFFFAOYSA-N
MW593.21 g/mol
LogP5.18
Rot. Bonds8

About [3,5-dibromo-4-[4-hydroxy-3-[(1-oxo-1-propan-2-yloxypropan-2-yl)carbamoyl]phenoxy]phenyl]methyl-methylphosphinic acid

[3,5-dibromo-4-[4-hydroxy-3-[(1-oxo-1-propan-2-yloxypropan-2-yl)carbamoyl]phenoxy]phenyl]methyl-methylphosphinic acid (PubChem CID 67041851) has the molecular formula C21H24Br2NO7P and a molecular weight of 593.21 g/mol. Its IUPAC name is [3,5-dibromo-4-[4-hydroxy-3-[(1-oxo-1-propan-2-yloxypropan-2-yl)carbamoyl]phenoxy]phenyl]methyl-methylphosphinic acid.

Molecular Properties

Compound Name[3,5-dibromo-4-[4-hydroxy-3-[(1-oxo-1-propan-2-yloxypropan-2-yl)carbamoyl]phenoxy]phenyl]methyl-methylphosphinic acid
PubChem CID67041851
Molecular FormulaC21H24Br2NO7P
Molecular Weight593.21 g/mol
Exact Mass590.97
IUPAC Name[3,5-dibromo-4-[4-hydroxy-3-[(1-oxo-1-propan-2-yloxypropan-2-yl)carbamoyl]phenoxy]phenyl]methyl-methylphosphinic acid
SMILESCC(C)OC(=O)C(C)NC(=O)c1cc(Oc2c(Br)cc(CP(C)(=O)O)cc2Br)ccc1O
InChIInChI=1S/C21H24Br2NO7P/c1-11(2)30-21(27)12(3)24-20(26)15-9-14(5-6-18(15)25)31-19-16(22)7-13(8-17(19)23)10-32(4,28)29/h5-9,11-12,25H,10H2,1-4H3,(H,24,26)(H,28,29)
InChIKeyAGHRNACCAFYITD-UHFFFAOYSA-N
XLogP5.18
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.21
LogP ≤ 55.18
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-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid
CID 51037188
CID 123800360
CID 123800360
2-[3,5-dibromo-4-[4-hydroxy-3-(1-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid
CID 67534086
[3,5-dibromo-4-[3-[(1-carboxy-2-methylbutyl)carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium
CID 123956164
ethyl 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]amino]-3-methylbutanoate
CID 67041525
[1-[3,5-dibromo-4-[3-[(1-ethoxy-4-methyl-1-oxopentan-3-yl)carbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium
CID 123484294
2-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid
CID 23648134
4-(4-amino-2,6-dibromophenoxy)-2-prop-1-en-2-ylphenol
CID 164913281
N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanamide
CID 127050521
N-(1-aminopropan-2-yl)-2-hydroxy-5-methoxybenzamide
CID 63733200
ethyl 2-[(5-fluoro-2-hydroxybenzoyl)amino]propanoate
CID 115298966
5-bromo-2-hydroxy-N-(3-oxobutan-2-yl)benzamide
CID 107729642

Frequently Asked Questions

What is the IUPAC name of [3,5-dibromo-4-[4-hydroxy-3-[(1-oxo-1-propan-2-yloxypropan-2-yl)carbamoyl]phenoxy]phenyl]methyl-methylphosphinic acid?
The IUPAC name of [3,5-dibromo-4-[4-hydroxy-3-[(1-oxo-1-propan-2-yloxypropan-2-yl)carbamoyl]phenoxy]phenyl]methyl-methylphosphinic acid (CID 67041851) is [3,5-dibromo-4-[4-hydroxy-3-[(1-oxo-1-propan-2-yloxypropan-2-yl)carbamoyl]phenoxy]phenyl]methyl-methylphosphinic acid.
What is the SMILES notation for [3,5-dibromo-4-[4-hydroxy-3-[(1-oxo-1-propan-2-yloxypropan-2-yl)carbamoyl]phenoxy]phenyl]methyl-methylphosphinic acid?
The canonical SMILES for [3,5-dibromo-4-[4-hydroxy-3-[(1-oxo-1-propan-2-yloxypropan-2-yl)carbamoyl]phenoxy]phenyl]methyl-methylphosphinic acid is CC(C)OC(=O)C(C)NC(=O)c1cc(Oc2c(Br)cc(CP(C)(=O)O)cc2Br)ccc1O.
What is the InChIKey of [3,5-dibromo-4-[4-hydroxy-3-[(1-oxo-1-propan-2-yloxypropan-2-yl)carbamoyl]phenoxy]phenyl]methyl-methylphosphinic acid?
The InChIKey is AGHRNACCAFYITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Br2NO7P/c1-11(2)30-21(27)12(3)24-20(26)15-9-14(5-6-18(15)25)31-19-16(22)7-13(8-17(19)23)10-32(4,28)29/h5-9,11-12,25H,10H2,1-4H3,(H,24,26)(H,28,29).
What are the key properties of [3,5-dibromo-4-[4-hydroxy-3-[(1-oxo-1-propan-2-yloxypropan-2-yl)carbamoyl]phenoxy]phenyl]methyl-methylphosphinic acid?
[3,5-dibromo-4-[4-hydroxy-3-[(1-oxo-1-propan-2-yloxypropan-2-yl)carbamoyl]phenoxy]phenyl]methyl-methylphosphinic acid has a molecular weight of 593.21 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibromo-4-[4-hydroxy-3-[(1-oxo-1-propan-2-yloxypropan-2-yl)carbamoyl]phenoxy]phenyl]methyl-methylphosphinic acid is sourced from PubChem (CID 67041851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).