ethyl 2-[[[(E)-4-methyl-5-oxopent-3-enyl]-naphthalen-2-yloxyphosphoryl]amino]acetate

C20H24NO5P — CID 139528389

IUPACethyl 2-[[[(E)-4-methyl-5-oxopent-3-enyl]-naphthalen-2-yloxyphosphoryl]amino]acetate
SMILESCCOC(=O)CNP(=O)(CC/C=C(\C)C=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C20H24NO5P/c1-3-25-20(23)14-21-27(24,12-6-7-16(2)15-22)26-19-11-10-17-8-4-5-9-18(17)13-19/h4-5,7-11,13,15H,3,6,12,14H2,1-2H3,(H,21,24)/b16-7+
InChIKeyWTNRGXSMQAMEDL-FRKPEAEDSA-N
MW389.39 g/mol
LogP4.10
Rot. Bonds10

About ethyl 2-[[[(E)-4-methyl-5-oxopent-3-enyl]-naphthalen-2-yloxyphosphoryl]amino]acetate

ethyl 2-[[[(E)-4-methyl-5-oxopent-3-enyl]-naphthalen-2-yloxyphosphoryl]amino]acetate (PubChem CID 139528389) has the molecular formula C20H24NO5P and a molecular weight of 389.39 g/mol. Its IUPAC name is ethyl 2-[[[(E)-4-methyl-5-oxopent-3-enyl]-naphthalen-2-yloxyphosphoryl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[[(E)-4-methyl-5-oxopent-3-enyl]-naphthalen-2-yloxyphosphoryl]amino]acetate
PubChem CID139528389
Molecular FormulaC20H24NO5P
Molecular Weight389.39 g/mol
Exact Mass389.14
IUPAC Nameethyl 2-[[[(E)-4-methyl-5-oxopent-3-enyl]-naphthalen-2-yloxyphosphoryl]amino]acetate
SMILESCCOC(=O)CNP(=O)(CC/C=C(\C)C=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C20H24NO5P/c1-3-25-20(23)14-21-27(24,12-6-7-16(2)15-22)26-19-11-10-17-8-4-5-9-18(17)13-19/h4-5,7-11,13,15H,3,6,12,14H2,1-2H3,(H,21,24)/b16-7+
InChIKeyWTNRGXSMQAMEDL-FRKPEAEDSA-N
XLogP4.10
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)-4-methyl-5-oxopent-3-enyl]-naphthalen-2-yloxyphosphoryl]amino]acetate?
The IUPAC name of ethyl 2-[[[(E)-4-methyl-5-oxopent-3-enyl]-naphthalen-2-yloxyphosphoryl]amino]acetate (CID 139528389) is ethyl 2-[[[(E)-4-methyl-5-oxopent-3-enyl]-naphthalen-2-yloxyphosphoryl]amino]acetate.
What is the SMILES notation for ethyl 2-[[[(E)-4-methyl-5-oxopent-3-enyl]-naphthalen-2-yloxyphosphoryl]amino]acetate?
The canonical SMILES for ethyl 2-[[[(E)-4-methyl-5-oxopent-3-enyl]-naphthalen-2-yloxyphosphoryl]amino]acetate is CCOC(=O)CNP(=O)(CC/C=C(\C)C=O)Oc1ccc2ccccc2c1.
What is the InChIKey of ethyl 2-[[[(E)-4-methyl-5-oxopent-3-enyl]-naphthalen-2-yloxyphosphoryl]amino]acetate?
The InChIKey is WTNRGXSMQAMEDL-FRKPEAEDSA-N. The full InChI is InChI=1S/C20H24NO5P/c1-3-25-20(23)14-21-27(24,12-6-7-16(2)15-22)26-19-11-10-17-8-4-5-9-18(17)13-19/h4-5,7-11,13,15H,3,6,12,14H2,1-2H3,(H,21,24)/b16-7+.
What are the key properties of ethyl 2-[[[(E)-4-methyl-5-oxopent-3-enyl]-naphthalen-2-yloxyphosphoryl]amino]acetate?
ethyl 2-[[[(E)-4-methyl-5-oxopent-3-enyl]-naphthalen-2-yloxyphosphoryl]amino]acetate has a molecular weight of 389.39 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[(E)-4-methyl-5-oxopent-3-enyl]-naphthalen-2-yloxyphosphoryl]amino]acetate is sourced from PubChem (CID 139528389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).