diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone

C14H19O5P — CID 174959063

IUPACdiethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
SMILESCC(=O)P.CCOC(=O)c1ccccc1C(=O)OCC
InChIInChI=1S/C12H14O4.C2H5OP/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2;1-2(3)4/h5-8H,3-4H2,1-2H3;4H2,1H3
InChIKeyPWKFPRHUDZOLFH-UHFFFAOYSA-N
MW298.28 g/mol
LogP2.45
Rot. Bonds4

About diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone

diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone (PubChem CID 174959063) has the molecular formula C14H19O5P and a molecular weight of 298.28 g/mol. Its IUPAC name is diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone.

Molecular Properties

Compound Namediethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
PubChem CID174959063
Molecular FormulaC14H19O5P
Molecular Weight298.28 g/mol
Exact Mass298.10
IUPAC Namediethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
SMILESCC(=O)P.CCOC(=O)c1ccccc1C(=O)OCC
InChIInChI=1S/C12H14O4.C2H5OP/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2;1-2(3)4/h5-8H,3-4H2,1-2H3;4H2,1H3
InChIKeyPWKFPRHUDZOLFH-UHFFFAOYSA-N
XLogP2.45
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
ethyl 2-(3-methylbuta-1,3-dien-2-yl)benzoate
CID 10512902
butylphosphane;diethyl benzene-1,2-dicarboxylate
CID 160516676
diethyl benzene-1,2-dicarboxylate;(4-methylphenyl)phosphane
CID 174586707
ethyl 2-(2-methylprop-2-enoyl)benzoate
CID 146010272
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
ethyl 2-(2-aminoacetyl)benzoate
CID 18694028
CID 89246806
CID 89246806
acetic acid;ethyl 2-ethylbenzoate
CID 162337312
2-O-acetyl 1-O-ethyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid
CID 174493547

Frequently Asked Questions

What is the IUPAC name of diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone?
The IUPAC name of diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone (CID 174959063) is diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone.
What is the SMILES notation for diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone?
The canonical SMILES for diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone is CC(=O)P.CCOC(=O)c1ccccc1C(=O)OCC.
What is the InChIKey of diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone?
The InChIKey is PWKFPRHUDZOLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4.C2H5OP/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2;1-2(3)4/h5-8H,3-4H2,1-2H3;4H2,1H3.
What are the key properties of diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone?
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone has a molecular weight of 298.28 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone is sourced from PubChem (CID 174959063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).