diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate

C21H22O4 — CID 139668772

IUPACdiethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1ccc(-c2ccc(C)cc2)cc1)C(=O)OCC
InChIInChI=1S/C21H22O4/c1-4-24-20(22)19(21(23)25-5-2)14-16-8-12-18(13-9-16)17-10-6-15(3)7-11-17/h6-14H,4-5H2,1-3H3
InChIKeyBCIPCYPBTTZGMF-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.17
Rot. Bonds6

About diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate

diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate (PubChem CID 139668772) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate
PubChem CID139668772
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Namediethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1ccc(-c2ccc(C)cc2)cc1)C(=O)OCC
InChIInChI=1S/C21H22O4/c1-4-24-20(22)19(21(23)25-5-2)14-16-8-12-18(13-9-16)17-10-6-15(3)7-11-17/h6-14H,4-5H2,1-3H3
InChIKeyBCIPCYPBTTZGMF-UHFFFAOYSA-N
XLogP4.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.17
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

(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
carbon dioxide;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;4-methylbenzaldehyde
CID 161060486
dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489
ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate
CID 5388614
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202
diethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate
CID 102207032
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
diethyl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139627313
ethyl 2-benzylidene-4-methoxy-3-oxobutanoate
CID 54573207
ethyl 2-azido-3-(4-methylphenyl)prop-2-enoate
CID 72739560
ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate
CID 15851794

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate (CID 139668772) is diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate is CCOC(=O)C(=Cc1ccc(-c2ccc(C)cc2)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate?
The InChIKey is BCIPCYPBTTZGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-4-24-20(22)19(21(23)25-5-2)14-16-8-12-18(13-9-16)17-10-6-15(3)7-11-17/h6-14H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate?
diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate has a molecular weight of 338.40 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate is sourced from PubChem (CID 139668772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).