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

C22H23NO4 — CID 102189234

IUPACdimethyl 2-[[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccc(/C=C/c2ccc(N(C)C)cc2)cc1)C(=O)OC
InChIInChI=1S/C22H23NO4/c1-23(2)19-13-11-17(12-14-19)6-5-16-7-9-18(10-8-16)15-20(21(24)26-3)22(25)27-4/h5-15H,1-4H3/b6-5+
InChIKeyKCWIEYKJNMKKPX-AATRIKPKSA-N
MW365.43 g/mol
LogP3.65
Rot. Bonds6

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

dimethyl 2-[[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methylidene]propanedioate (PubChem CID 102189234) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is dimethyl 2-[[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methylidene]propanedioate
PubChem CID102189234
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Namedimethyl 2-[[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccc(/C=C/c2ccc(N(C)C)cc2)cc1)C(=O)OC
InChIInChI=1S/C22H23NO4/c1-23(2)19-13-11-17(12-14-19)6-5-16-7-9-18(10-8-16)15-20(21(24)26-3)22(25)27-4/h5-15H,1-4H3/b6-5+
InChIKeyKCWIEYKJNMKKPX-AATRIKPKSA-N
XLogP3.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.65
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489
methyl 5-[4-(dimethylamino)phenyl]-2-methoxypenta-2,4-dienoate
CID 54003610
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
dipropan-2-yl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139645608
diethyl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139627313
dimethyl 2-[[4-[[(Z,2E)-2-ethylidenepent-3-enyl]-methylamino]phenyl]methylidene]propanedioate
CID 166671077
sodium;(E)-4-[4-(dimethylamino)phenyl]-3-methoxycarbonylbut-3-enoate;ethane
CID 143363746
dimethyl (2E,5E)-4-[[4-(dimethylamino)phenyl]methylidene]hepta-2,5-dienedioate
CID 13214379
methyl (2E,4E)-2-cyano-5-[4-(dimethylamino)phenyl]penta-2,4-dienoate
CID 20823475
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
dimethyl 2-(pyridin-4-ylmethylidene)propanedioate
CID 12057009
3-[[4-(dimethylamino)phenyl]methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 132916497

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methylidene]propanedioate (CID 102189234) is dimethyl 2-[[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methylidene]propanedioate is COC(=O)C(=Cc1ccc(/C=C/c2ccc(N(C)C)cc2)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methylidene]propanedioate?
The InChIKey is KCWIEYKJNMKKPX-AATRIKPKSA-N. The full InChI is InChI=1S/C22H23NO4/c1-23(2)19-13-11-17(12-14-19)6-5-16-7-9-18(10-8-16)15-20(21(24)26-3)22(25)27-4/h5-15H,1-4H3/b6-5+.
What are the key properties of dimethyl 2-[[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methylidene]propanedioate?
dimethyl 2-[[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methylidene]propanedioate has a molecular weight of 365.43 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methylidene]propanedioate is sourced from PubChem (CID 102189234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).