2-diethoxyphosphoryl-N-[3-(hydroxymethyl)naphthalen-2-yl]-2-naphthalen-1-ylacetamide

C27H28NO5P — CID 59851001

IUPAC2-diethoxyphosphoryl-N-[3-(hydroxymethyl)naphthalen-2-yl]-2-naphthalen-1-ylacetamide
SMILESCCOP(=O)(OCC)C(C(=O)Nc1cc2ccccc2cc1CO)c1cccc2ccccc12
InChIInChI=1S/C27H28NO5P/c1-3-32-34(31,33-4-2)26(24-15-9-13-19-10-7-8-14-23(19)24)27(30)28-25-17-21-12-6-5-11-20(21)16-22(25)18-29/h5-17,26,29H,3-4,18H2,1-2H3,(H,28,30)
InChIKeyKTHDSDWSPIJQRV-UHFFFAOYSA-N
MW477.50 g/mol
LogP6.43
Rot. Bonds9

About 2-diethoxyphosphoryl-N-[3-(hydroxymethyl)naphthalen-2-yl]-2-naphthalen-1-ylacetamide

2-diethoxyphosphoryl-N-[3-(hydroxymethyl)naphthalen-2-yl]-2-naphthalen-1-ylacetamide (PubChem CID 59851001) has the molecular formula C27H28NO5P and a molecular weight of 477.50 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-N-[3-(hydroxymethyl)naphthalen-2-yl]-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-diethoxyphosphoryl-N-[3-(hydroxymethyl)naphthalen-2-yl]-2-naphthalen-1-ylacetamide
PubChem CID59851001
Molecular FormulaC27H28NO5P
Molecular Weight477.50 g/mol
Exact Mass477.17
IUPAC Name2-diethoxyphosphoryl-N-[3-(hydroxymethyl)naphthalen-2-yl]-2-naphthalen-1-ylacetamide
SMILESCCOP(=O)(OCC)C(C(=O)Nc1cc2ccccc2cc1CO)c1cccc2ccccc12
InChIInChI=1S/C27H28NO5P/c1-3-32-34(31,33-4-2)26(24-15-9-13-19-10-7-8-14-23(19)24)27(30)28-25-17-21-12-6-5-11-20(21)16-22(25)18-29/h5-17,26,29H,3-4,18H2,1-2H3,(H,28,30)
InChIKeyKTHDSDWSPIJQRV-UHFFFAOYSA-N
XLogP6.43
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.50
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-N-[3-(hydroxymethyl)naphthalen-2-yl]-2-naphthalen-1-ylacetamide?
The IUPAC name of 2-diethoxyphosphoryl-N-[3-(hydroxymethyl)naphthalen-2-yl]-2-naphthalen-1-ylacetamide (CID 59851001) is 2-diethoxyphosphoryl-N-[3-(hydroxymethyl)naphthalen-2-yl]-2-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-diethoxyphosphoryl-N-[3-(hydroxymethyl)naphthalen-2-yl]-2-naphthalen-1-ylacetamide?
The canonical SMILES for 2-diethoxyphosphoryl-N-[3-(hydroxymethyl)naphthalen-2-yl]-2-naphthalen-1-ylacetamide is CCOP(=O)(OCC)C(C(=O)Nc1cc2ccccc2cc1CO)c1cccc2ccccc12.
What is the InChIKey of 2-diethoxyphosphoryl-N-[3-(hydroxymethyl)naphthalen-2-yl]-2-naphthalen-1-ylacetamide?
The InChIKey is KTHDSDWSPIJQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28NO5P/c1-3-32-34(31,33-4-2)26(24-15-9-13-19-10-7-8-14-23(19)24)27(30)28-25-17-21-12-6-5-11-20(21)16-22(25)18-29/h5-17,26,29H,3-4,18H2,1-2H3,(H,28,30).
What are the key properties of 2-diethoxyphosphoryl-N-[3-(hydroxymethyl)naphthalen-2-yl]-2-naphthalen-1-ylacetamide?
2-diethoxyphosphoryl-N-[3-(hydroxymethyl)naphthalen-2-yl]-2-naphthalen-1-ylacetamide has a molecular weight of 477.50 g/mol, XLogP of 6.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-N-[3-(hydroxymethyl)naphthalen-2-yl]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 59851001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).