diethyl 2-[(4-chlorophenyl)methylidene]butanedioate

C15H17ClO4 — CID 85409409

IUPACdiethyl 2-[(4-chlorophenyl)methylidene]butanedioate
SMILESCCOC(=O)CC(=Cc1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C15H17ClO4/c1-3-19-14(17)10-12(15(18)20-4-2)9-11-5-7-13(16)8-6-11/h5-9H,3-4,10H2,1-2H3
InChIKeyMRAUYHDKHZSOKH-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.24
Rot. Bonds6

About diethyl 2-[(4-chlorophenyl)methylidene]butanedioate

diethyl 2-[(4-chlorophenyl)methylidene]butanedioate (PubChem CID 85409409) has the molecular formula C15H17ClO4 and a molecular weight of 296.75 g/mol. Its IUPAC name is diethyl 2-[(4-chlorophenyl)methylidene]butanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-chlorophenyl)methylidene]butanedioate
PubChem CID85409409
Molecular FormulaC15H17ClO4
Molecular Weight296.75 g/mol
Exact Mass296.08
IUPAC Namediethyl 2-[(4-chlorophenyl)methylidene]butanedioate
SMILESCCOC(=O)CC(=Cc1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C15H17ClO4/c1-3-19-14(17)10-12(15(18)20-4-2)9-11-5-7-13(16)8-6-11/h5-9H,3-4,10H2,1-2H3
InChIKeyMRAUYHDKHZSOKH-UHFFFAOYSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-chlorophenyl)methylidene]butanoate
CID 67451347
diethyl 2-[[4-(2-methylpropoxy)phenyl]methylidene]butanedioate
CID 176898205
1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate
CID 102507617
4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid
CID 139765791
diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
diethyl (2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanedioate
CID 177384775
ethyl (E)-2-[(4-chlorophenyl)methyl]-3-hydroxyprop-2-enoate
CID 10083032
methyl (E)-3-(4-chlorophenyl)-2-[[(E)-3-(4-chlorophenyl)-2-methoxycarbonylprop-2-enoxy]methyl]prop-2-enoate
CID 24874490
diethyl 2-[(2-ethoxyphenyl)methylidene]butanedioate
CID 176898227
diethyl (2Z)-2-(hydroxymethylidene)butanedioate
CID 6003327
[(Z)-1-(4-chlorophenyl)prop-1-en-2-yl] ethyl carbonate
CID 54604290
methyl (Z)-2-benzyl-3-(4-chlorophenyl)prop-2-enoate
CID 134980752

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-chlorophenyl)methylidene]butanedioate?
The IUPAC name of diethyl 2-[(4-chlorophenyl)methylidene]butanedioate (CID 85409409) is diethyl 2-[(4-chlorophenyl)methylidene]butanedioate.
What is the SMILES notation for diethyl 2-[(4-chlorophenyl)methylidene]butanedioate?
The canonical SMILES for diethyl 2-[(4-chlorophenyl)methylidene]butanedioate is CCOC(=O)CC(=Cc1ccc(Cl)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-chlorophenyl)methylidene]butanedioate?
The InChIKey is MRAUYHDKHZSOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO4/c1-3-19-14(17)10-12(15(18)20-4-2)9-11-5-7-13(16)8-6-11/h5-9H,3-4,10H2,1-2H3.
What are the key properties of diethyl 2-[(4-chlorophenyl)methylidene]butanedioate?
diethyl 2-[(4-chlorophenyl)methylidene]butanedioate has a molecular weight of 296.75 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-chlorophenyl)methylidene]butanedioate is sourced from PubChem (CID 85409409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).