cyclohexyl N-(3,7-dichloro-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)carbamate

C20H20Cl2NO5P — CID 10766195

IUPACcyclohexyl N-(3,7-dichloro-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)carbamate
SMILESO=C(NP1(=O)Oc2ccc(Cl)cc2Cc2cc(Cl)ccc2O1)OC1CCCCC1
InChIInChI=1S/C20H20Cl2NO5P/c21-15-6-8-18-13(11-15)10-14-12-16(22)7-9-19(14)28-29(25,27-18)23-20(24)26-17-4-2-1-3-5-17/h6-9,11-12,17H,1-5,10H2,(H,23,24,25)
InChIKeyONGIZLWETSBEFT-UHFFFAOYSA-N
MW456.26 g/mol
LogP6.52
Rot. Bonds2

About cyclohexyl N-(3,7-dichloro-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)carbamate

cyclohexyl N-(3,7-dichloro-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)carbamate (PubChem CID 10766195) has the molecular formula C20H20Cl2NO5P and a molecular weight of 456.26 g/mol. Its IUPAC name is cyclohexyl N-(3,7-dichloro-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)carbamate.

Molecular Properties

Compound Namecyclohexyl N-(3,7-dichloro-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)carbamate
PubChem CID10766195
Molecular FormulaC20H20Cl2NO5P
Molecular Weight456.26 g/mol
Exact Mass455.05
IUPAC Namecyclohexyl N-(3,7-dichloro-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)carbamate
SMILESO=C(NP1(=O)Oc2ccc(Cl)cc2Cc2cc(Cl)ccc2O1)OC1CCCCC1
InChIInChI=1S/C20H20Cl2NO5P/c21-15-6-8-18-13(11-15)10-14-12-16(22)7-9-19(14)28-29(25,27-18)23-20(24)26-17-4-2-1-3-5-17/h6-9,11-12,17H,1-5,10H2,(H,23,24,25)
InChIKeyONGIZLWETSBEFT-UHFFFAOYSA-N
XLogP6.52
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.26
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 58473863
(2R)-5-chloro-N-cycloheptyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 8006571
5-chloro-N-(cyclohexylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
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cyclopentyl N-(3,4-dichlorophenyl)carbamate
CID 5110802
cyclohexyl 4-(6,13-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)piperazine-1-carboxylate
CID 142002883
methyl (2R)-2-(cyclopentyloxycarbonylamino)-3-(2,4-dichlorophenyl)propanoate
CID 70875789
cyclohexyl 2-(4-chlorophenoxy)acetate
CID 836188
methyl 2-chloro-6,7,8,9-tetrahydro-5aH-dibenzofuran-9a-carboxylate
CID 67904089
(6-chloro-4,4-dicyclopentyl-1,3-benzodioxin-2-yl) hydrogen carbonate
CID 130331915
cyclohexyl 3-[3-chloro-10-(3-cyclohexyloxy-3-oxopropoxy)anthracen-9-yl]oxypropanoate
CID 155660078

Frequently Asked Questions

What is the IUPAC name of cyclohexyl N-(3,7-dichloro-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)carbamate?
The IUPAC name of cyclohexyl N-(3,7-dichloro-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)carbamate (CID 10766195) is cyclohexyl N-(3,7-dichloro-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)carbamate.
What is the SMILES notation for cyclohexyl N-(3,7-dichloro-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)carbamate?
The canonical SMILES for cyclohexyl N-(3,7-dichloro-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)carbamate is O=C(NP1(=O)Oc2ccc(Cl)cc2Cc2cc(Cl)ccc2O1)OC1CCCCC1.
What is the InChIKey of cyclohexyl N-(3,7-dichloro-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)carbamate?
The InChIKey is ONGIZLWETSBEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2NO5P/c21-15-6-8-18-13(11-15)10-14-12-16(22)7-9-19(14)28-29(25,27-18)23-20(24)26-17-4-2-1-3-5-17/h6-9,11-12,17H,1-5,10H2,(H,23,24,25).
What are the key properties of cyclohexyl N-(3,7-dichloro-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)carbamate?
cyclohexyl N-(3,7-dichloro-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)carbamate has a molecular weight of 456.26 g/mol, XLogP of 6.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl N-(3,7-dichloro-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)carbamate is sourced from PubChem (CID 10766195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).