CID 123800360

C19H22BBrNO6P — CID 123800360

IUPAC—
SMILES[B]c1cc(CP(C)(=O)O)cc(Br)c1Oc1ccc(O)c(C(=O)NCCOCC)c1
InChIInChI=1S/C19H22BBrNO6P/c1-3-27-7-6-22-19(24)14-10-13(4-5-17(14)23)28-18-15(20)8-12(9-16(18)21)11-29(2,25)26/h4-5,8-10,23H,3,6-7,11H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyUPLYGVISNBHEAB-UHFFFAOYSA-N
MW482.08 g/mol
LogP2.91
Rot. Bonds9

About CID 123800360

CID 123800360 (PubChem CID 123800360) has the molecular formula C19H22BBrNO6P and a molecular weight of 482.08 g/mol.

Molecular Properties

Compound NameCID 123800360
PubChem CID123800360
Molecular FormulaC19H22BBrNO6P
Molecular Weight482.08 g/mol
Exact Mass481.05
IUPAC Name—
SMILES[B]c1cc(CP(C)(=O)O)cc(Br)c1Oc1ccc(O)c(C(=O)NCCOCC)c1
InChIInChI=1S/C19H22BBrNO6P/c1-3-27-7-6-22-19(24)14-10-13(4-5-17(14)23)28-18-15(20)8-12(9-16(18)21)11-29(2,25)26/h4-5,8-10,23H,3,6-7,11H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyUPLYGVISNBHEAB-UHFFFAOYSA-N
XLogP2.91
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.08
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3,5-dibromo-4-[4-hydroxy-3-[(1-oxo-1-propan-2-yloxypropan-2-yl)carbamoyl]phenoxy]phenyl]methyl-methylphosphinic acid
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[3,5-dibromo-4-[3-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid
CID 51037188
[3,5-dibromo-4-[3-(2-ethoxycarbonylpyrrolidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid
CID 67042121
2-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid
CID 23648134
2,4-dibromo-N-(3-ethoxypropyl)benzamide
CID 103882188
2-[3,5-dibromo-4-[4-hydroxy-3-(1-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid
CID 67534086
2-amino-N-(2-ethoxyethyl)-4-methoxybenzamide
CID 115412594
4-bromo-N-(3-ethoxypropyl)-3-hydroxybenzamide
CID 103830425
5-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-2-hydroxybenzamide
CID 103097013
tert-butyl 2-[[3-(2-ethoxyethylcarbamoyl)-4-hydroxyphenyl]methoxycarbonylamino]-4-methylpentanoate
CID 20676599
[3,5-dibromo-4-[3-[(1-carboxy-2-methylbutyl)carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium
CID 123956164
2-amino-N-(2-ethoxyethyl)-5-methylbenzamide
CID 62074208

Frequently Asked Questions

What is the IUPAC name of CID 123800360?
The IUPAC name of CID 123800360 (CID 123800360) is not available.
What is the SMILES notation for CID 123800360?
The canonical SMILES for CID 123800360 is [B]c1cc(CP(C)(=O)O)cc(Br)c1Oc1ccc(O)c(C(=O)NCCOCC)c1.
What is the InChIKey of CID 123800360?
The InChIKey is UPLYGVISNBHEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BBrNO6P/c1-3-27-7-6-22-19(24)14-10-13(4-5-17(14)23)28-18-15(20)8-12(9-16(18)21)11-29(2,25)26/h4-5,8-10,23H,3,6-7,11H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of CID 123800360?
CID 123800360 has a molecular weight of 482.08 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123800360 is sourced from PubChem (CID 123800360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).