trimethyl 3-[1-[diethoxy(phenyl)-λ5-phosphanylidene]-2-methoxy-2-oxoethyl]cyclopropene-1,2,3-tricarboxylate

C22H27O10P — CID 23416462

IUPACtrimethyl 3-[1-[diethoxy(phenyl)-λ5-phosphanylidene]-2-methoxy-2-oxoethyl]cyclopropene-1,2,3-tricarboxylate
SMILESCCOP(OCC)(=C(C(=O)OC)C1(C(=O)OC)C(C(=O)OC)=C1C(=O)OC)c1ccccc1
InChIInChI=1S/C22H27O10P/c1-7-31-33(32-8-2,14-12-10-9-11-13-14)17(20(25)29-5)22(21(26)30-6)15(18(23)27-3)16(22)19(24)28-4/h9-13H,7-8H2,1-6H3
InChIKeyWZZBMRCLKQFEOM-UHFFFAOYSA-N
MW482.42 g/mol
LogP1.39
Rot. Bonds10

About trimethyl 3-[1-[diethoxy(phenyl)-λ5-phosphanylidene]-2-methoxy-2-oxoethyl]cyclopropene-1,2,3-tricarboxylate

trimethyl 3-[1-[diethoxy(phenyl)-λ5-phosphanylidene]-2-methoxy-2-oxoethyl]cyclopropene-1,2,3-tricarboxylate (PubChem CID 23416462) has the molecular formula C22H27O10P and a molecular weight of 482.42 g/mol. Its IUPAC name is trimethyl 3-[1-[diethoxy(phenyl)-λ5-phosphanylidene]-2-methoxy-2-oxoethyl]cyclopropene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 3-[1-[diethoxy(phenyl)-λ5-phosphanylidene]-2-methoxy-2-oxoethyl]cyclopropene-1,2,3-tricarboxylate
PubChem CID23416462
Molecular FormulaC22H27O10P
Molecular Weight482.42 g/mol
Exact Mass482.13
IUPAC Nametrimethyl 3-[1-[diethoxy(phenyl)-λ5-phosphanylidene]-2-methoxy-2-oxoethyl]cyclopropene-1,2,3-tricarboxylate
SMILESCCOP(OCC)(=C(C(=O)OC)C1(C(=O)OC)C(C(=O)OC)=C1C(=O)OC)c1ccccc1
InChIInChI=1S/C22H27O10P/c1-7-31-33(32-8-2,14-12-10-9-11-13-14)17(20(25)29-5)22(21(26)30-6)15(18(23)27-3)16(22)19(24)28-4/h9-13H,7-8H2,1-6H3
InChIKeyWZZBMRCLKQFEOM-UHFFFAOYSA-N
XLogP1.39
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl 3-[1-[diethoxy(phenyl)-λ5-phosphanylidene]-2-methoxy-2-oxoethyl]cyclopropene-1,2,3-tricarboxylate?
The IUPAC name of trimethyl 3-[1-[diethoxy(phenyl)-λ5-phosphanylidene]-2-methoxy-2-oxoethyl]cyclopropene-1,2,3-tricarboxylate (CID 23416462) is trimethyl 3-[1-[diethoxy(phenyl)-λ5-phosphanylidene]-2-methoxy-2-oxoethyl]cyclopropene-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl 3-[1-[diethoxy(phenyl)-λ5-phosphanylidene]-2-methoxy-2-oxoethyl]cyclopropene-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl 3-[1-[diethoxy(phenyl)-λ5-phosphanylidene]-2-methoxy-2-oxoethyl]cyclopropene-1,2,3-tricarboxylate is CCOP(OCC)(=C(C(=O)OC)C1(C(=O)OC)C(C(=O)OC)=C1C(=O)OC)c1ccccc1.
What is the InChIKey of trimethyl 3-[1-[diethoxy(phenyl)-λ5-phosphanylidene]-2-methoxy-2-oxoethyl]cyclopropene-1,2,3-tricarboxylate?
The InChIKey is WZZBMRCLKQFEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27O10P/c1-7-31-33(32-8-2,14-12-10-9-11-13-14)17(20(25)29-5)22(21(26)30-6)15(18(23)27-3)16(22)19(24)28-4/h9-13H,7-8H2,1-6H3.
What are the key properties of trimethyl 3-[1-[diethoxy(phenyl)-λ5-phosphanylidene]-2-methoxy-2-oxoethyl]cyclopropene-1,2,3-tricarboxylate?
trimethyl 3-[1-[diethoxy(phenyl)-λ5-phosphanylidene]-2-methoxy-2-oxoethyl]cyclopropene-1,2,3-tricarboxylate has a molecular weight of 482.42 g/mol, XLogP of 1.39, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 3-[1-[diethoxy(phenyl)-λ5-phosphanylidene]-2-methoxy-2-oxoethyl]cyclopropene-1,2,3-tricarboxylate is sourced from PubChem (CID 23416462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).