diethyl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate

C27H32N2O5 — CID 139627313

IUPACdiethyl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate
SMILESCCOC(=O)C(=Cc1ccc(N(C)C)cc1)C(=O)C(=Cc1ccc(N(C)C)cc1)C(=O)OCC
InChIInChI=1S/C27H32N2O5/c1-7-33-26(31)23(17-19-9-13-21(14-10-19)28(3)4)25(30)24(27(32)34-8-2)18-20-11-15-22(16-12-20)29(5)6/h9-18H,7-8H2,1-6H3
InChIKeyIFGVPKKBDQKRBG-UHFFFAOYSA-N
MW464.56 g/mol
LogP3.98
Rot. Bonds10

About diethyl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate

diethyl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate (PubChem CID 139627313) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is diethyl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate.

Molecular Properties

Compound Namediethyl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate
PubChem CID139627313
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Namediethyl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate
SMILESCCOC(=O)C(=Cc1ccc(N(C)C)cc1)C(=O)C(=Cc1ccc(N(C)C)cc1)C(=O)OCC
InChIInChI=1S/C27H32N2O5/c1-7-33-26(31)23(17-19-9-13-21(14-10-19)28(3)4)25(30)24(27(32)34-8-2)18-20-11-15-22(16-12-20)29(5)6/h9-18H,7-8H2,1-6H3
InChIKeyIFGVPKKBDQKRBG-UHFFFAOYSA-N
XLogP3.98
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

ethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 5388469
ethyl (E)-2-(diethylamino)-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 6054596
dipropan-2-yl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139645608
ethyl 2-[[4-(dimethylamino)phenyl]methylidene]hexanoate
CID 141175136
diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate
CID 139668772
dimethyl 2-[[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methylidene]propanedioate
CID 102189234
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate
CID 5388614
dipropan-2-yl 2,4-bis[[4-(diethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139645615
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202
2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid
CID 74251589

Frequently Asked Questions

What is the IUPAC name of diethyl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate?
The IUPAC name of diethyl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate (CID 139627313) is diethyl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate.
What is the SMILES notation for diethyl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate?
The canonical SMILES for diethyl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate is CCOC(=O)C(=Cc1ccc(N(C)C)cc1)C(=O)C(=Cc1ccc(N(C)C)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate?
The InChIKey is IFGVPKKBDQKRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-7-33-26(31)23(17-19-9-13-21(14-10-19)28(3)4)25(30)24(27(32)34-8-2)18-20-11-15-22(16-12-20)29(5)6/h9-18H,7-8H2,1-6H3.
What are the key properties of diethyl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate?
diethyl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate has a molecular weight of 464.56 g/mol, XLogP of 3.98, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate is sourced from PubChem (CID 139627313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).