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

C29H36N2O5 — CID 139645608

IUPACdipropan-2-yl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate
SMILESCC(C)OC(=O)C(=Cc1ccc(N(C)C)cc1)C(=O)C(=Cc1ccc(N(C)C)cc1)C(=O)OC(C)C
InChIInChI=1S/C29H36N2O5/c1-19(2)35-28(33)25(17-21-9-13-23(14-10-21)30(5)6)27(32)26(29(34)36-20(3)4)18-22-11-15-24(16-12-22)31(7)8/h9-20H,1-8H3
InChIKeyODMKTMOAVWDISE-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.76
Rot. Bonds10

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

dipropan-2-yl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate (PubChem CID 139645608) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is dipropan-2-yl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate
PubChem CID139645608
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Namedipropan-2-yl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate
SMILESCC(C)OC(=O)C(=Cc1ccc(N(C)C)cc1)C(=O)C(=Cc1ccc(N(C)C)cc1)C(=O)OC(C)C
InChIInChI=1S/C29H36N2O5/c1-19(2)35-28(33)25(17-21-9-13-23(14-10-21)30(5)6)27(32)26(29(34)36-20(3)4)18-22-11-15-24(16-12-22)31(7)8/h9-20H,1-8H3
InChIKeyODMKTMOAVWDISE-UHFFFAOYSA-N
XLogP4.76
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.76
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'}

Analyze dipropan-2-yl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dipropan-2-yl 2,4-bis[[4-(diethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139645615
diethyl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139627313
dipropan-2-yl 2-[(4-propan-2-ylphenyl)methylidene]propanedioate
CID 170549900
dimethyl 2-[[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methylidene]propanedioate
CID 102189234
3-[[4-(dimethylamino)phenyl]methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 132916497
(1-methoxy-1-oxopropan-2-yl) (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 16569717
ethyl (E)-2-(diethylamino)-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 6054596
propan-2-yl (2Z)-3-oxo-2-[[4-[[4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenoxy]methoxy]phenyl]methylidene]butanoate
CID 21235583
(Z)-3-chloro-4-[4-(dimethylamino)phenyl]but-3-en-2-one
CID 121015192
ethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 5388469
1,5-bis[4-(dimethylamino)phenyl]-2,4-diphenylpenta-1,4-dien-3-one
CID 66673921
dimethyl (2E,5E)-4-[[4-(dimethylamino)phenyl]methylidene]hepta-2,5-dienedioate
CID 13214379

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate?
The IUPAC name of dipropan-2-yl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate (CID 139645608) is dipropan-2-yl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate.
What is the SMILES notation for dipropan-2-yl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate?
The canonical SMILES for dipropan-2-yl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate is CC(C)OC(=O)C(=Cc1ccc(N(C)C)cc1)C(=O)C(=Cc1ccc(N(C)C)cc1)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate?
The InChIKey is ODMKTMOAVWDISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-19(2)35-28(33)25(17-21-9-13-23(14-10-21)30(5)6)27(32)26(29(34)36-20(3)4)18-22-11-15-24(16-12-22)31(7)8/h9-20H,1-8H3.
What are the key properties of dipropan-2-yl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate?
dipropan-2-yl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate has a molecular weight of 492.62 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate is sourced from PubChem (CID 139645608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).