[butoxycarbonyloxymethoxy-[(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethoxy]methyl]phosphoryl]oxymethyl butyl carbonate

C22H32F2NO12P — CID 118732312

IUPAC[butoxycarbonyloxymethoxy-[(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethoxy]methyl]phosphoryl]oxymethyl butyl carbonate
SMILESCCCCOC(=O)OCOP(=O)(OCOC(=O)OCCCC)C(OCC(=O)N(C)O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H32F2NO12P/c1-4-6-10-31-21(27)34-14-36-38(30,37-15-35-22(28)32-11-7-5-2)20(33-13-19(26)25(3)29)16-8-9-17(23)18(24)12-16/h8-9,12,20,29H,4-7,10-11,13-15H2,1-3H3
InChIKeyWRBSYOFADXHRTK-UHFFFAOYSA-N
MW571.46 g/mol
LogP4.88
Rot. Bonds17

About [butoxycarbonyloxymethoxy-[(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethoxy]methyl]phosphoryl]oxymethyl butyl carbonate

[butoxycarbonyloxymethoxy-[(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethoxy]methyl]phosphoryl]oxymethyl butyl carbonate (PubChem CID 118732312) has the molecular formula C22H32F2NO12P and a molecular weight of 571.46 g/mol. Its IUPAC name is [butoxycarbonyloxymethoxy-[(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethoxy]methyl]phosphoryl]oxymethyl butyl carbonate.

Molecular Properties

Compound Name[butoxycarbonyloxymethoxy-[(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethoxy]methyl]phosphoryl]oxymethyl butyl carbonate
PubChem CID118732312
Molecular FormulaC22H32F2NO12P
Molecular Weight571.46 g/mol
Exact Mass571.16
IUPAC Name[butoxycarbonyloxymethoxy-[(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethoxy]methyl]phosphoryl]oxymethyl butyl carbonate
SMILESCCCCOC(=O)OCOP(=O)(OCOC(=O)OCCCC)C(OCC(=O)N(C)O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H32F2NO12P/c1-4-6-10-31-21(27)34-14-36-38(30,37-15-35-22(28)32-11-7-5-2)20(33-13-19(26)25(3)29)16-8-9-17(23)18(24)12-16/h8-9,12,20,29H,4-7,10-11,13-15H2,1-3H3
InChIKeyWRBSYOFADXHRTK-UHFFFAOYSA-N
XLogP4.88
TPSA156.36 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.46
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-(3,4-difluorophenyl)-2-hydroxyacetate
CID 94365189
ethyl 3-(3,4-difluorophenyl)-2-hydroxybutanoate
CID 66287955
N-[1-(3,4-difluorophenyl)ethyl]-N-methylhexanamide
CID 86918334
2-[diethoxyphosphoryl-(3,4-difluorophenyl)methyl]sulfanyl-N-hydroxyacetamide
CID 72711297
1-(3,4-difluorophenyl)-1-ethoxypentan-2-one
CID 83226108
ethyl (2S)-2-(3,4-difluorophenyl)-2-(methylamino)acetate
CID 51888823
propyl 3-amino-3-(3,4-difluorophenyl)propanoate
CID 121412436
butyl 4-(3-fluoro-4-methylphenyl)-4-hydroxybutanoate
CID 63645344
2-[butyl(ethyl)amino]-2-(3,4-difluorophenyl)acetic acid
CID 84747042
4-[(R)-amino(diethoxyphosphoryl)methyl]-2-fluorophenol
CID 171192048
butyl 3-(3,4-difluorophenyl)propanoate
CID 112727101
N-butyl-2-(3,4-difluorophenoxy)-N-ethylacetamide
CID 78814916

Frequently Asked Questions

What is the IUPAC name of [butoxycarbonyloxymethoxy-[(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethoxy]methyl]phosphoryl]oxymethyl butyl carbonate?
The IUPAC name of [butoxycarbonyloxymethoxy-[(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethoxy]methyl]phosphoryl]oxymethyl butyl carbonate (CID 118732312) is [butoxycarbonyloxymethoxy-[(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethoxy]methyl]phosphoryl]oxymethyl butyl carbonate.
What is the SMILES notation for [butoxycarbonyloxymethoxy-[(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethoxy]methyl]phosphoryl]oxymethyl butyl carbonate?
The canonical SMILES for [butoxycarbonyloxymethoxy-[(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethoxy]methyl]phosphoryl]oxymethyl butyl carbonate is CCCCOC(=O)OCOP(=O)(OCOC(=O)OCCCC)C(OCC(=O)N(C)O)c1ccc(F)c(F)c1.
What is the InChIKey of [butoxycarbonyloxymethoxy-[(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethoxy]methyl]phosphoryl]oxymethyl butyl carbonate?
The InChIKey is WRBSYOFADXHRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2NO12P/c1-4-6-10-31-21(27)34-14-36-38(30,37-15-35-22(28)32-11-7-5-2)20(33-13-19(26)25(3)29)16-8-9-17(23)18(24)12-16/h8-9,12,20,29H,4-7,10-11,13-15H2,1-3H3.
What are the key properties of [butoxycarbonyloxymethoxy-[(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethoxy]methyl]phosphoryl]oxymethyl butyl carbonate?
[butoxycarbonyloxymethoxy-[(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethoxy]methyl]phosphoryl]oxymethyl butyl carbonate has a molecular weight of 571.46 g/mol, XLogP of 4.88, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [butoxycarbonyloxymethoxy-[(3,4-difluorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethoxy]methyl]phosphoryl]oxymethyl butyl carbonate is sourced from PubChem (CID 118732312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).