diethyl 2-(1-benzamidonaphthalen-2-yl)-3-diethoxyphosphorylbutanedioate

C29H34NO8P — CID 11813671

IUPACdiethyl 2-(1-benzamidonaphthalen-2-yl)-3-diethoxyphosphorylbutanedioate
SMILESCCOC(=O)C(c1ccc2ccccc2c1NC(=O)c1ccccc1)C(C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C29H34NO8P/c1-5-35-28(32)24(26(29(33)36-6-2)39(34,37-7-3)38-8-4)23-19-18-20-14-12-13-17-22(20)25(23)30-27(31)21-15-10-9-11-16-21/h9-19,24,26H,5-8H2,1-4H3,(H,30,31)
InChIKeyCJDRTEWXGYPDLJ-UHFFFAOYSA-N
MW555.56 g/mol
LogP5.94
Rot. Bonds13

About diethyl 2-(1-benzamidonaphthalen-2-yl)-3-diethoxyphosphorylbutanedioate

diethyl 2-(1-benzamidonaphthalen-2-yl)-3-diethoxyphosphorylbutanedioate (PubChem CID 11813671) has the molecular formula C29H34NO8P and a molecular weight of 555.56 g/mol. Its IUPAC name is diethyl 2-(1-benzamidonaphthalen-2-yl)-3-diethoxyphosphorylbutanedioate.

Molecular Properties

Compound Namediethyl 2-(1-benzamidonaphthalen-2-yl)-3-diethoxyphosphorylbutanedioate
PubChem CID11813671
Molecular FormulaC29H34NO8P
Molecular Weight555.56 g/mol
Exact Mass555.20
IUPAC Namediethyl 2-(1-benzamidonaphthalen-2-yl)-3-diethoxyphosphorylbutanedioate
SMILESCCOC(=O)C(c1ccc2ccccc2c1NC(=O)c1ccccc1)C(C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C29H34NO8P/c1-5-35-28(32)24(26(29(33)36-6-2)39(34,37-7-3)38-8-4)23-19-18-20-14-12-13-17-22(20)25(23)30-27(31)21-15-10-9-11-16-21/h9-19,24,26H,5-8H2,1-4H3,(H,30,31)
InChIKeyCJDRTEWXGYPDLJ-UHFFFAOYSA-N
XLogP5.94
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[benzamido(naphthalen-1-yl)methyl]propanedioate
CID 102169461
ethyl acetate;phenanthrene
CID 160726264
(1-bromonaphthalen-2-yl)-diethoxyphosphorylmethanol
CID 86605950
2-diethoxyphosphoryl-2-hydroxy-1-phenylethanone
CID 122232536
ethyl 2-diethoxyphosphoryl-3-(4-phenylphenyl)butanoate
CID 11732201
ethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate
CID 101469617
ethyl 2-diethoxyphosphoryl-2-(phenylcarbamoylamino)acetate
CID 4210354
ethyl 2-diethoxyphosphoryl-3-(2-hydroxy-2-naphthalen-2-yl-1-phenylethyl)sulfanyl-4-methylpentanoate
CID 10578753
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
ethyl N-(2-methylnaphthalen-1-yl)carbamate
CID 171853862
N-[(1S)-1-diethoxyphosphoryl-2-oxoethyl]benzamide
CID 40537671
N'-[diethoxyphosphoryl(phenyl)methyl]benzohydrazide
CID 14923152

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-benzamidonaphthalen-2-yl)-3-diethoxyphosphorylbutanedioate?
The IUPAC name of diethyl 2-(1-benzamidonaphthalen-2-yl)-3-diethoxyphosphorylbutanedioate (CID 11813671) is diethyl 2-(1-benzamidonaphthalen-2-yl)-3-diethoxyphosphorylbutanedioate.
What is the SMILES notation for diethyl 2-(1-benzamidonaphthalen-2-yl)-3-diethoxyphosphorylbutanedioate?
The canonical SMILES for diethyl 2-(1-benzamidonaphthalen-2-yl)-3-diethoxyphosphorylbutanedioate is CCOC(=O)C(c1ccc2ccccc2c1NC(=O)c1ccccc1)C(C(=O)OCC)P(=O)(OCC)OCC.
What is the InChIKey of diethyl 2-(1-benzamidonaphthalen-2-yl)-3-diethoxyphosphorylbutanedioate?
The InChIKey is CJDRTEWXGYPDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34NO8P/c1-5-35-28(32)24(26(29(33)36-6-2)39(34,37-7-3)38-8-4)23-19-18-20-14-12-13-17-22(20)25(23)30-27(31)21-15-10-9-11-16-21/h9-19,24,26H,5-8H2,1-4H3,(H,30,31).
What are the key properties of diethyl 2-(1-benzamidonaphthalen-2-yl)-3-diethoxyphosphorylbutanedioate?
diethyl 2-(1-benzamidonaphthalen-2-yl)-3-diethoxyphosphorylbutanedioate has a molecular weight of 555.56 g/mol, XLogP of 5.94, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-benzamidonaphthalen-2-yl)-3-diethoxyphosphorylbutanedioate is sourced from PubChem (CID 11813671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).