[3-[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate

C28H32Cl2FN2O8P — CID 118646124

IUPAC[3-[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate
SMILESCOc1cc(F)ccc1Oc1cc(Cl)c(Cl)cc1C(=O)Nc1ccn(C(OP(=O)(O)O)(C(C)(C)C)C(C)(C)C)c(=O)c1
InChIInChI=1S/C28H32Cl2FN2O8P/c1-26(2,3)28(27(4,5)6,41-42(36,37)38)33-11-10-17(13-24(33)34)32-25(35)18-14-19(29)20(30)15-22(18)40-21-9-8-16(31)12-23(21)39-7/h8-15H,1-7H3,(H,32,35)(H2,36,37,38)
InChIKeyJALYFUSIOPHOMA-UHFFFAOYSA-N
MW645.45 g/mol
LogP7.20
Rot. Bonds8

About [3-[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate

[3-[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate (PubChem CID 118646124) has the molecular formula C28H32Cl2FN2O8P and a molecular weight of 645.45 g/mol. Its IUPAC name is [3-[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate
PubChem CID118646124
Molecular FormulaC28H32Cl2FN2O8P
Molecular Weight645.45 g/mol
Exact Mass644.13
IUPAC Name[3-[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate
SMILESCOc1cc(F)ccc1Oc1cc(Cl)c(Cl)cc1C(=O)Nc1ccn(C(OP(=O)(O)O)(C(C)(C)C)C(C)(C)C)c(=O)c1
InChIInChI=1S/C28H32Cl2FN2O8P/c1-26(2,3)28(27(4,5)6,41-42(36,37)38)33-11-10-17(13-24(33)34)32-25(35)18-14-19(29)20(30)15-22(18)40-21-9-8-16(31)12-23(21)39-7/h8-15H,1-7H3,(H,32,35)(H2,36,37,38)
InChIKeyJALYFUSIOPHOMA-UHFFFAOYSA-N
XLogP7.20
TPSA136.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.45
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate with MolForge

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Related Compounds

[3-[4-[[4-chloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate
CID 118646108
4,5-dichloro-N-(1-ethyl-2-oxo-4-pyridinyl)-2-(4-fluoro-2-methoxyphenoxy)benzamide
CID 138493367
tris[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate
CID 118126627
N-(4-carbamoylphenyl)-4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzamide
CID 137406676
[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1H-pyridin-3-yl]methyl dihydrogen phosphate
CID 118139745
tris[[4-[[2-(4-fluoro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate
CID 138487369
N-(3-carbamoylphenyl)-4,5-dichloro-2-(4-fluoro-2-methylphenoxy)benzamide
CID 137406555
N-(4-acetamidophenyl)-5-fluoro-2-methoxybenzamide
CID 31063829
azane;N-[1-(chloromethyl)-2-oxo-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
CID 175149128
2,5-dichloro-N-(3-fluoro-4-methoxyphenyl)-4-methoxybenzamide
CID 167851526
tris[[4-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate
CID 138487376
N-(3-chloro-4-methoxyphenyl)-4-fluoro-2-iodobenzamide
CID 39709925

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate?
The IUPAC name of [3-[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate (CID 118646124) is [3-[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [3-[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate?
The canonical SMILES for [3-[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate is COc1cc(F)ccc1Oc1cc(Cl)c(Cl)cc1C(=O)Nc1ccn(C(OP(=O)(O)O)(C(C)(C)C)C(C)(C)C)c(=O)c1.
What is the InChIKey of [3-[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate?
The InChIKey is JALYFUSIOPHOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2FN2O8P/c1-26(2,3)28(27(4,5)6,41-42(36,37)38)33-11-10-17(13-24(33)34)32-25(35)18-14-19(29)20(30)15-22(18)40-21-9-8-16(31)12-23(21)39-7/h8-15H,1-7H3,(H,32,35)(H2,36,37,38).
What are the key properties of [3-[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate?
[3-[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate has a molecular weight of 645.45 g/mol, XLogP of 7.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 118646124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).