dimethyl (2E)-2-[[4-(dimethylamino)phenyl]methylidene]butanedioate

C15H19NO4 — CID 11482801

IUPACdimethyl (2E)-2-[[4-(dimethylamino)phenyl]methylidene]butanedioate
SMILESCOC(=O)C/C(=C\c1ccc(N(C)C)cc1)C(=O)OC
InChIInChI=1S/C15H19NO4/c1-16(2)13-7-5-11(6-8-13)9-12(15(18)20-4)10-14(17)19-3/h5-9H,10H2,1-4H3/b12-9+
InChIKeyGTPDXMGPUGQKCW-FMIVXFBMSA-N
MW277.32 g/mol
LogP1.87
Rot. Bonds5

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

dimethyl (2E)-2-[[4-(dimethylamino)phenyl]methylidene]butanedioate (PubChem CID 11482801) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is dimethyl (2E)-2-[[4-(dimethylamino)phenyl]methylidene]butanedioate.

Molecular Properties

Compound Namedimethyl (2E)-2-[[4-(dimethylamino)phenyl]methylidene]butanedioate
PubChem CID11482801
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namedimethyl (2E)-2-[[4-(dimethylamino)phenyl]methylidene]butanedioate
SMILESCOC(=O)C/C(=C\c1ccc(N(C)C)cc1)C(=O)OC
InChIInChI=1S/C15H19NO4/c1-16(2)13-7-5-11(6-8-13)9-12(15(18)20-4)10-14(17)19-3/h5-9H,10H2,1-4H3/b12-9+
InChIKeyGTPDXMGPUGQKCW-FMIVXFBMSA-N
XLogP1.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.87
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2E)-2-[[4-(dimethylamino)phenyl]methylidene]butanedioate?
The IUPAC name of dimethyl (2E)-2-[[4-(dimethylamino)phenyl]methylidene]butanedioate (CID 11482801) is dimethyl (2E)-2-[[4-(dimethylamino)phenyl]methylidene]butanedioate.
What is the SMILES notation for dimethyl (2E)-2-[[4-(dimethylamino)phenyl]methylidene]butanedioate?
The canonical SMILES for dimethyl (2E)-2-[[4-(dimethylamino)phenyl]methylidene]butanedioate is COC(=O)C/C(=C\c1ccc(N(C)C)cc1)C(=O)OC.
What is the InChIKey of dimethyl (2E)-2-[[4-(dimethylamino)phenyl]methylidene]butanedioate?
The InChIKey is GTPDXMGPUGQKCW-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H19NO4/c1-16(2)13-7-5-11(6-8-13)9-12(15(18)20-4)10-14(17)19-3/h5-9H,10H2,1-4H3/b12-9+.
What are the key properties of dimethyl (2E)-2-[[4-(dimethylamino)phenyl]methylidene]butanedioate?
dimethyl (2E)-2-[[4-(dimethylamino)phenyl]methylidene]butanedioate has a molecular weight of 277.32 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E)-2-[[4-(dimethylamino)phenyl]methylidene]butanedioate is sourced from PubChem (CID 11482801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).