dibenzyl 2-(ethoxymethylidene)propanedioate

C20H20O5 — CID 70388369

IUPACdibenzyl 2-(ethoxymethylidene)propanedioate
SMILESCCOC=C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H20O5/c1-2-23-15-18(19(21)24-13-16-9-5-3-6-10-16)20(22)25-14-17-11-7-4-8-12-17/h3-12,15H,2,13-14H2,1H3
InChIKeyCAWVNWVFAVJLIL-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.39
Rot. Bonds8

About dibenzyl 2-(ethoxymethylidene)propanedioate

dibenzyl 2-(ethoxymethylidene)propanedioate (PubChem CID 70388369) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is dibenzyl 2-(ethoxymethylidene)propanedioate.

Molecular Properties

Compound Namedibenzyl 2-(ethoxymethylidene)propanedioate
PubChem CID70388369
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Namedibenzyl 2-(ethoxymethylidene)propanedioate
SMILESCCOC=C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H20O5/c1-2-23-15-18(19(21)24-13-16-9-5-3-6-10-16)20(22)25-14-17-11-7-4-8-12-17/h3-12,15H,2,13-14H2,1H3
InChIKeyCAWVNWVFAVJLIL-UHFFFAOYSA-N
XLogP3.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-ethoxy-2-methylprop-2-enoate
CID 70625989
ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate
CID 3034576
4-oxo-3-phenylmethoxycarbonylpent-2-enoic acid
CID 72683342
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
CID 14168531
dibenzyl 2-(3-methylbutylidene)propanedioate
CID 68653947
benzyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate
CID 178142663
diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate
CID 158311966
(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid
CID 6916903
2-benzoyl-3-ethoxyprop-2-enoic acid
CID 54394152
benzyl 2-methylprop-2-enoate;butane
CID 174907722
dibenzyl 2-(naphthalen-2-ylmethylidene)propanedioate
CID 164672547

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-(ethoxymethylidene)propanedioate?
The IUPAC name of dibenzyl 2-(ethoxymethylidene)propanedioate (CID 70388369) is dibenzyl 2-(ethoxymethylidene)propanedioate.
What is the SMILES notation for dibenzyl 2-(ethoxymethylidene)propanedioate?
The canonical SMILES for dibenzyl 2-(ethoxymethylidene)propanedioate is CCOC=C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-(ethoxymethylidene)propanedioate?
The InChIKey is CAWVNWVFAVJLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-2-23-15-18(19(21)24-13-16-9-5-3-6-10-16)20(22)25-14-17-11-7-4-8-12-17/h3-12,15H,2,13-14H2,1H3.
What are the key properties of dibenzyl 2-(ethoxymethylidene)propanedioate?
dibenzyl 2-(ethoxymethylidene)propanedioate has a molecular weight of 340.38 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-(ethoxymethylidene)propanedioate is sourced from PubChem (CID 70388369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).