dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate

C14H17NO4 — CID 54485307

IUPACdimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccc(N(C)C)cc1)C(=O)OC
InChIInChI=1S/C14H17NO4/c1-15(2)11-7-5-10(6-8-11)9-12(13(16)18-3)14(17)19-4/h5-9H,1-4H3
InChIKeyXRWMXBVSOKQLHH-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.48
Rot. Bonds4

About dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate

dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate (PubChem CID 54485307) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate
PubChem CID54485307
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namedimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccc(N(C)C)cc1)C(=O)OC
InChIInChI=1S/C14H17NO4/c1-15(2)11-7-5-10(6-8-11)9-12(13(16)18-3)14(17)19-4/h5-9H,1-4H3
InChIKeyXRWMXBVSOKQLHH-UHFFFAOYSA-N
XLogP1.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate (CID 54485307) is dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate is COC(=O)C(=Cc1ccc(N(C)C)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate?
The InChIKey is XRWMXBVSOKQLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-15(2)11-7-5-10(6-8-11)9-12(13(16)18-3)14(17)19-4/h5-9H,1-4H3.
What are the key properties of dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate?
dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate has a molecular weight of 263.29 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-(dimethylamino)phenyl]methylidene]propanedioate is sourced from PubChem (CID 54485307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).