chlorobenzene;diethyl 2-methylidenepropanedioate

C14H17ClO4 — CID 174760739

IUPACchlorobenzene;diethyl 2-methylidenepropanedioate
SMILESC=C(C(=O)OCC)C(=O)OCC.Clc1ccccc1
InChIInChI=1S/C8H12O4.C6H5Cl/c1-4-11-7(9)6(3)8(10)12-5-2;7-6-4-2-1-3-5-6/h3-5H2,1-2H3;1-5H
InChIKeyRKIUTSQYNUFEBL-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.01
Rot. Bonds4

About chlorobenzene;diethyl 2-methylidenepropanedioate

chlorobenzene;diethyl 2-methylidenepropanedioate (PubChem CID 174760739) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is chlorobenzene;diethyl 2-methylidenepropanedioate.

Molecular Properties

Compound Namechlorobenzene;diethyl 2-methylidenepropanedioate
PubChem CID174760739
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Namechlorobenzene;diethyl 2-methylidenepropanedioate
SMILESC=C(C(=O)OCC)C(=O)OCC.Clc1ccccc1
InChIInChI=1S/C8H12O4.C6H5Cl/c1-4-11-7(9)6(3)8(10)12-5-2;7-6-4-2-1-3-5-6/h3-5H2,1-2H3;1-5H
InChIKeyRKIUTSQYNUFEBL-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

chlorobenzene;ethyl 2-methylprop-2-enoate;hydrate
CID 158184145
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
chlorobenzene;ethyl 2-hydroxyacetate
CID 174326812
diethyl 2-methylidenepropanedioate;mercury
CID 174815236
diethyl 2-[(3-chlorophenyl)-phenylmethylidene]propanedioate
CID 11462500
ethyl 2-(3-chloroanilino)prop-2-enoate
CID 150837034
chloromethylbenzene;ethyl 2-aminoprop-2-enoate
CID 21263566
ethyl 2-methylprop-2-enoate;phthalic acid
CID 66831473
ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate
CID 101053661
1-O-(dimethylamino) 3-O-ethyl 2-methylidenepropanedioate
CID 175060878
ethyl 2-oxo-2-phenylacetate
CID 15349
chlorobenzene;ethyl 2-chloro-1,3-thiazole-5-carboxylate
CID 20535196

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;diethyl 2-methylidenepropanedioate?
The IUPAC name of chlorobenzene;diethyl 2-methylidenepropanedioate (CID 174760739) is chlorobenzene;diethyl 2-methylidenepropanedioate.
What is the SMILES notation for chlorobenzene;diethyl 2-methylidenepropanedioate?
The canonical SMILES for chlorobenzene;diethyl 2-methylidenepropanedioate is C=C(C(=O)OCC)C(=O)OCC.Clc1ccccc1.
What is the InChIKey of chlorobenzene;diethyl 2-methylidenepropanedioate?
The InChIKey is RKIUTSQYNUFEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.C6H5Cl/c1-4-11-7(9)6(3)8(10)12-5-2;7-6-4-2-1-3-5-6/h3-5H2,1-2H3;1-5H.
What are the key properties of chlorobenzene;diethyl 2-methylidenepropanedioate?
chlorobenzene;diethyl 2-methylidenepropanedioate has a molecular weight of 284.74 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;diethyl 2-methylidenepropanedioate is sourced from PubChem (CID 174760739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).