butyl N-[2-[3-(2-dimethoxyphosphorylacetyl)-2-prop-2-enoxyphenoxy]ethyl]carbamate

C20H30NO8P — CID 18930740

IUPACbutyl N-[2-[3-(2-dimethoxyphosphorylacetyl)-2-prop-2-enoxyphenoxy]ethyl]carbamate
SMILESC=CCOc1c(OCCNC(=O)OCCCC)cccc1C(=O)CP(=O)(OC)OC
InChIInChI=1S/C20H30NO8P/c1-5-7-13-29-20(23)21-11-14-27-18-10-8-9-16(19(18)28-12-6-2)17(22)15-30(24,25-3)26-4/h6,8-10H,2,5,7,11-15H2,1,3-4H3,(H,21,23)
InChIKeyFRPJJJUPJJSZMD-UHFFFAOYSA-N
MW443.43 g/mol
LogP3.83
Rot. Bonds15

About butyl N-[2-[3-(2-dimethoxyphosphorylacetyl)-2-prop-2-enoxyphenoxy]ethyl]carbamate

butyl N-[2-[3-(2-dimethoxyphosphorylacetyl)-2-prop-2-enoxyphenoxy]ethyl]carbamate (PubChem CID 18930740) has the molecular formula C20H30NO8P and a molecular weight of 443.43 g/mol. Its IUPAC name is butyl N-[2-[3-(2-dimethoxyphosphorylacetyl)-2-prop-2-enoxyphenoxy]ethyl]carbamate.

Molecular Properties

Compound Namebutyl N-[2-[3-(2-dimethoxyphosphorylacetyl)-2-prop-2-enoxyphenoxy]ethyl]carbamate
PubChem CID18930740
Molecular FormulaC20H30NO8P
Molecular Weight443.43 g/mol
Exact Mass443.17
IUPAC Namebutyl N-[2-[3-(2-dimethoxyphosphorylacetyl)-2-prop-2-enoxyphenoxy]ethyl]carbamate
SMILESC=CCOc1c(OCCNC(=O)OCCCC)cccc1C(=O)CP(=O)(OC)OC
InChIInChI=1S/C20H30NO8P/c1-5-7-13-29-20(23)21-11-14-27-18-10-8-9-16(19(18)28-12-6-2)17(22)15-30(24,25-3)26-4/h6,8-10H,2,5,7,11-15H2,1,3-4H3,(H,21,23)
InChIKeyFRPJJJUPJJSZMD-UHFFFAOYSA-N
XLogP3.83
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[2-[3-(2-dimethoxyphosphorylacetyl)-2-prop-2-enoxyphenoxy]ethyl]carbamate?
The IUPAC name of butyl N-[2-[3-(2-dimethoxyphosphorylacetyl)-2-prop-2-enoxyphenoxy]ethyl]carbamate (CID 18930740) is butyl N-[2-[3-(2-dimethoxyphosphorylacetyl)-2-prop-2-enoxyphenoxy]ethyl]carbamate.
What is the SMILES notation for butyl N-[2-[3-(2-dimethoxyphosphorylacetyl)-2-prop-2-enoxyphenoxy]ethyl]carbamate?
The canonical SMILES for butyl N-[2-[3-(2-dimethoxyphosphorylacetyl)-2-prop-2-enoxyphenoxy]ethyl]carbamate is C=CCOc1c(OCCNC(=O)OCCCC)cccc1C(=O)CP(=O)(OC)OC.
What is the InChIKey of butyl N-[2-[3-(2-dimethoxyphosphorylacetyl)-2-prop-2-enoxyphenoxy]ethyl]carbamate?
The InChIKey is FRPJJJUPJJSZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30NO8P/c1-5-7-13-29-20(23)21-11-14-27-18-10-8-9-16(19(18)28-12-6-2)17(22)15-30(24,25-3)26-4/h6,8-10H,2,5,7,11-15H2,1,3-4H3,(H,21,23).
What are the key properties of butyl N-[2-[3-(2-dimethoxyphosphorylacetyl)-2-prop-2-enoxyphenoxy]ethyl]carbamate?
butyl N-[2-[3-(2-dimethoxyphosphorylacetyl)-2-prop-2-enoxyphenoxy]ethyl]carbamate has a molecular weight of 443.43 g/mol, XLogP of 3.83, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2-[3-(2-dimethoxyphosphorylacetyl)-2-prop-2-enoxyphenoxy]ethyl]carbamate is sourced from PubChem (CID 18930740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).