(E)-but-2-enedioic acid;(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-phenylprop-2-en-1-one

C23H26N2O5 — CID 11223603

IUPAC(E)-but-2-enedioic acid;(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-phenylprop-2-en-1-one
SMILESCN(C)CCNc1ccc(C(=O)/C=C/c2ccccc2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H22N2O.C4H4O4/c1-21(2)15-14-20-18-11-9-17(10-12-18)19(22)13-8-16-6-4-3-5-7-16;5-3(6)1-2-4(7)8/h3-13,20H,14-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b13-8+;2-1+
InChIKeyWNFILKBFZZYBPJ-WDOSNMPVSA-N
MW410.47 g/mol
LogP3.27
Rot. Bonds9

About (E)-but-2-enedioic acid;(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-phenylprop-2-en-1-one

(E)-but-2-enedioic acid;(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-phenylprop-2-en-1-one (PubChem CID 11223603) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-phenylprop-2-en-1-one
PubChem CID11223603
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name(E)-but-2-enedioic acid;(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-phenylprop-2-en-1-one
SMILESCN(C)CCNc1ccc(C(=O)/C=C/c2ccccc2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H22N2O.C4H4O4/c1-21(2)15-14-20-18-11-9-17(10-12-18)19(22)13-8-16-6-4-3-5-7-16;5-3(6)1-2-4(7)8/h3-13,20H,14-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b13-8+;2-1+
InChIKeyWNFILKBFZZYBPJ-WDOSNMPVSA-N
XLogP3.27
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one
CID 50915181
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one
CID 87559291
(Z)-4-oxo-4-[4-[(E)-3-phenylprop-2-enoyl]anilino]but-2-enoic acid
CID 11099271
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[3-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]prop-2-en-1-one
CID 10478937
(E)-1-[4-(dimethylamino)phenyl]-3-phenylprop-2-en-1-one
CID 5356057
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(E)-1-(4-tert-butylphenyl)-3-phenylprop-2-en-1-one
CID 6156309
3-[4-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one
CID 68744571
1,3-diphenylprop-2-en-1-one;ethanol
CID 146424659
2,2,2-trifluoro-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide
CID 163752454
(E)-1,3-diphenylprop-2-en-1-one;ethane;propane;(E)-stilbene
CID 163750701

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-but-2-enedioic acid;(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-phenylprop-2-en-1-one (CID 11223603) is (E)-but-2-enedioic acid;(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-but-2-enedioic acid;(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-but-2-enedioic acid;(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-phenylprop-2-en-1-one is CN(C)CCNc1ccc(C(=O)/C=C/c2ccccc2)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-phenylprop-2-en-1-one?
The InChIKey is WNFILKBFZZYBPJ-WDOSNMPVSA-N. The full InChI is InChI=1S/C19H22N2O.C4H4O4/c1-21(2)15-14-20-18-11-9-17(10-12-18)19(22)13-8-16-6-4-3-5-7-16;5-3(6)1-2-4(7)8/h3-13,20H,14-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b13-8+;2-1+.
What are the key properties of (E)-but-2-enedioic acid;(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-phenylprop-2-en-1-one?
(E)-but-2-enedioic acid;(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-phenylprop-2-en-1-one has a molecular weight of 410.47 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 11223603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).