ethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-naphthalen-1-yloxyphosphoryl]amino]acetate

C20H26NO5P — CID 139511556

IUPACethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-naphthalen-1-yloxyphosphoryl]amino]acetate
SMILESCCOC(=O)CNP(=O)(CC/C=C(\C)CO)Oc1cccc2ccccc12
InChIInChI=1S/C20H26NO5P/c1-3-25-20(23)14-21-27(24,13-7-8-16(2)15-22)26-19-12-6-10-17-9-4-5-11-18(17)19/h4-6,8-12,22H,3,7,13-15H2,1-2H3,(H,21,24)/b16-8+
InChIKeyBJPHFBRZEVWBDP-LZYBPNLTSA-N
MW391.40 g/mol
LogP3.89
Rot. Bonds10

About ethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-naphthalen-1-yloxyphosphoryl]amino]acetate

ethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-naphthalen-1-yloxyphosphoryl]amino]acetate (PubChem CID 139511556) has the molecular formula C20H26NO5P and a molecular weight of 391.40 g/mol. Its IUPAC name is ethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-naphthalen-1-yloxyphosphoryl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-naphthalen-1-yloxyphosphoryl]amino]acetate
PubChem CID139511556
Molecular FormulaC20H26NO5P
Molecular Weight391.40 g/mol
Exact Mass391.15
IUPAC Nameethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-naphthalen-1-yloxyphosphoryl]amino]acetate
SMILESCCOC(=O)CNP(=O)(CC/C=C(\C)CO)Oc1cccc2ccccc12
InChIInChI=1S/C20H26NO5P/c1-3-25-20(23)14-21-27(24,13-7-8-16(2)15-22)26-19-12-6-10-17-9-4-5-11-18(17)19/h4-6,8-12,22H,3,7,13-15H2,1-2H3,(H,21,24)/b16-8+
InChIKeyBJPHFBRZEVWBDP-LZYBPNLTSA-N
XLogP3.89
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-naphthalen-1-yloxyphosphoryl]amino]acetate?
The IUPAC name of ethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-naphthalen-1-yloxyphosphoryl]amino]acetate (CID 139511556) is ethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-naphthalen-1-yloxyphosphoryl]amino]acetate.
What is the SMILES notation for ethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-naphthalen-1-yloxyphosphoryl]amino]acetate?
The canonical SMILES for ethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-naphthalen-1-yloxyphosphoryl]amino]acetate is CCOC(=O)CNP(=O)(CC/C=C(\C)CO)Oc1cccc2ccccc12.
What is the InChIKey of ethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-naphthalen-1-yloxyphosphoryl]amino]acetate?
The InChIKey is BJPHFBRZEVWBDP-LZYBPNLTSA-N. The full InChI is InChI=1S/C20H26NO5P/c1-3-25-20(23)14-21-27(24,13-7-8-16(2)15-22)26-19-12-6-10-17-9-4-5-11-18(17)19/h4-6,8-12,22H,3,7,13-15H2,1-2H3,(H,21,24)/b16-8+.
What are the key properties of ethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-naphthalen-1-yloxyphosphoryl]amino]acetate?
ethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-naphthalen-1-yloxyphosphoryl]amino]acetate has a molecular weight of 391.40 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-naphthalen-1-yloxyphosphoryl]amino]acetate is sourced from PubChem (CID 139511556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).