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

C33H44N2O5 — CID 139645615

IUPACdipropan-2-yl 2,4-bis[[4-(diethylamino)phenyl]methylidene]-3-oxopentanedioate
SMILESCCN(CC)c1ccc(C=C(C(=O)OC(C)C)C(=O)C(=Cc2ccc(N(CC)CC)cc2)C(=O)OC(C)C)cc1
InChIInChI=1S/C33H44N2O5/c1-9-34(10-2)27-17-13-25(14-18-27)21-29(32(37)39-23(5)6)31(36)30(33(38)40-24(7)8)22-26-15-19-28(20-16-26)35(11-3)12-4/h13-24H,9-12H2,1-8H3
InChIKeyPKCGEQCSVHSKGS-UHFFFAOYSA-N
MW548.72 g/mol
LogP6.32
Rot. Bonds14

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

dipropan-2-yl 2,4-bis[[4-(diethylamino)phenyl]methylidene]-3-oxopentanedioate (PubChem CID 139645615) has the molecular formula C33H44N2O5 and a molecular weight of 548.72 g/mol. Its IUPAC name is dipropan-2-yl 2,4-bis[[4-(diethylamino)phenyl]methylidene]-3-oxopentanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2,4-bis[[4-(diethylamino)phenyl]methylidene]-3-oxopentanedioate
PubChem CID139645615
Molecular FormulaC33H44N2O5
Molecular Weight548.72 g/mol
Exact Mass548.33
IUPAC Namedipropan-2-yl 2,4-bis[[4-(diethylamino)phenyl]methylidene]-3-oxopentanedioate
SMILESCCN(CC)c1ccc(C=C(C(=O)OC(C)C)C(=O)C(=Cc2ccc(N(CC)CC)cc2)C(=O)OC(C)C)cc1
InChIInChI=1S/C33H44N2O5/c1-9-34(10-2)27-17-13-25(14-18-27)21-29(32(37)39-23(5)6)31(36)30(33(38)40-24(7)8)22-26-15-19-28(20-16-26)35(11-3)12-4/h13-24H,9-12H2,1-8H3
InChIKeyPKCGEQCSVHSKGS-UHFFFAOYSA-N
XLogP6.32
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 56.32
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

dipropan-2-yl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139645608
diethyl 2-[[4-(diethylamino)phenyl]methylidene]propanediperoxoate
CID 58701410
propan-2-yl 2-[4-(2,2-diisocyanoethenyl)-N-ethylanilino]acetate
CID 20767600
diethyl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139627313
dipropan-2-yl 2-[(4-propan-2-ylphenyl)methylidene]propanedioate
CID 170549900
2-[[4-(diethylamino)phenyl]methylidene]-N,N'-bis[(1R)-1-phenylethyl]propanediamide
CID 2375722
(E)-3-[4-(diethylamino)phenyl]-2-sulfanylprop-2-enoic acid
CID 5381011
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
1-(N-ethyl-4-formylanilino)propan-2-yl acetate
CID 54221384
propan-2-yl 2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1228022
1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 123155418
butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 90475180

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2,4-bis[[4-(diethylamino)phenyl]methylidene]-3-oxopentanedioate?
The IUPAC name of dipropan-2-yl 2,4-bis[[4-(diethylamino)phenyl]methylidene]-3-oxopentanedioate (CID 139645615) is dipropan-2-yl 2,4-bis[[4-(diethylamino)phenyl]methylidene]-3-oxopentanedioate.
What is the SMILES notation for dipropan-2-yl 2,4-bis[[4-(diethylamino)phenyl]methylidene]-3-oxopentanedioate?
The canonical SMILES for dipropan-2-yl 2,4-bis[[4-(diethylamino)phenyl]methylidene]-3-oxopentanedioate is CCN(CC)c1ccc(C=C(C(=O)OC(C)C)C(=O)C(=Cc2ccc(N(CC)CC)cc2)C(=O)OC(C)C)cc1.
What is the InChIKey of dipropan-2-yl 2,4-bis[[4-(diethylamino)phenyl]methylidene]-3-oxopentanedioate?
The InChIKey is PKCGEQCSVHSKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O5/c1-9-34(10-2)27-17-13-25(14-18-27)21-29(32(37)39-23(5)6)31(36)30(33(38)40-24(7)8)22-26-15-19-28(20-16-26)35(11-3)12-4/h13-24H,9-12H2,1-8H3.
What are the key properties of dipropan-2-yl 2,4-bis[[4-(diethylamino)phenyl]methylidene]-3-oxopentanedioate?
dipropan-2-yl 2,4-bis[[4-(diethylamino)phenyl]methylidene]-3-oxopentanedioate has a molecular weight of 548.72 g/mol, XLogP of 6.32, 14 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-(diethylamino)phenyl]methylidene]-3-oxopentanedioate is sourced from PubChem (CID 139645615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).