2-[4-[bis[2-[4-(2-oxo-2-phenylacetyl)phenoxy]ethyl]amino]phenyl]ethene-1,1,2-tricarbonitrile

C43H30N4O6 — CID 102217370

IUPAC2-[4-[bis[2-[4-(2-oxo-2-phenylacetyl)phenoxy]ethyl]amino]phenyl]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1ccc(N(CCOc2ccc(C(=O)C(=O)c3ccccc3)cc2)CCOc2ccc(C(=O)C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C43H30N4O6/c44-27-35(28-45)39(29-46)30-11-17-36(18-12-30)47(23-25-52-37-19-13-33(14-20-37)42(50)40(48)31-7-3-1-4-8-31)24-26-53-38-21-15-34(16-22-38)43(51)41(49)32-9-5-2-6-10-32/h1-22H,23-26H2
InChIKeyFLPOKJHBXFLRIL-UHFFFAOYSA-N
MW698.74 g/mol
LogP7.11
Rot. Bonds16

About 2-[4-[bis[2-[4-(2-oxo-2-phenylacetyl)phenoxy]ethyl]amino]phenyl]ethene-1,1,2-tricarbonitrile

2-[4-[bis[2-[4-(2-oxo-2-phenylacetyl)phenoxy]ethyl]amino]phenyl]ethene-1,1,2-tricarbonitrile (PubChem CID 102217370) has the molecular formula C43H30N4O6 and a molecular weight of 698.74 g/mol. Its IUPAC name is 2-[4-[bis[2-[4-(2-oxo-2-phenylacetyl)phenoxy]ethyl]amino]phenyl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-[bis[2-[4-(2-oxo-2-phenylacetyl)phenoxy]ethyl]amino]phenyl]ethene-1,1,2-tricarbonitrile
PubChem CID102217370
Molecular FormulaC43H30N4O6
Molecular Weight698.74 g/mol
Exact Mass698.22
IUPAC Name2-[4-[bis[2-[4-(2-oxo-2-phenylacetyl)phenoxy]ethyl]amino]phenyl]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1ccc(N(CCOc2ccc(C(=O)C(=O)c3ccccc3)cc2)CCOc2ccc(C(=O)C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C43H30N4O6/c44-27-35(28-45)39(29-46)30-11-17-36(18-12-30)47(23-25-52-37-19-13-33(14-20-37)42(50)40(48)31-7-3-1-4-8-31)24-26-53-38-21-15-34(16-22-38)43(51)41(49)32-9-5-2-6-10-32/h1-22H,23-26H2
InChIKeyFLPOKJHBXFLRIL-UHFFFAOYSA-N
XLogP7.11
TPSA161.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.74
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[4-[bis[2-[4-(2-oxo-2-phenylacetyl)phenoxy]ethyl]amino]phenyl]ethene-1,1,2-tricarbonitrile 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

[4-[2-[N-[2-(4-acetyloxyphenoxy)ethyl]anilino]ethoxy]phenyl] acetate
CID 71736094
2-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]anilino)phenyl]ethene-1,1,2-tricarbonitrile
CID 23509211
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
2-[(4-butoxyphenyl)-phenylmethylidene]propanedinitrile
CID 15847386
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;(4-hydroxyphenyl)-phenylmethanone
CID 159812426
2-[4-[2-cyanoethyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile
CID 3944015
[4-[bis(2-chloroethyl)amino]phenyl]-(4-butoxyphenyl)methanone
CID 23343318
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
[4-[9-(dimethylamino)nonoxy]phenyl]-phenylmethanone
CID 19760990
bis[4-[2-[benzyl(methyl)amino]ethoxy]phenyl]methanone
CID 90685991
N-methyl-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 60676178
methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate
CID 154121763

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis[2-[4-(2-oxo-2-phenylacetyl)phenoxy]ethyl]amino]phenyl]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-[bis[2-[4-(2-oxo-2-phenylacetyl)phenoxy]ethyl]amino]phenyl]ethene-1,1,2-tricarbonitrile (CID 102217370) is 2-[4-[bis[2-[4-(2-oxo-2-phenylacetyl)phenoxy]ethyl]amino]phenyl]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-[bis[2-[4-(2-oxo-2-phenylacetyl)phenoxy]ethyl]amino]phenyl]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-[bis[2-[4-(2-oxo-2-phenylacetyl)phenoxy]ethyl]amino]phenyl]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)c1ccc(N(CCOc2ccc(C(=O)C(=O)c3ccccc3)cc2)CCOc2ccc(C(=O)C(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of 2-[4-[bis[2-[4-(2-oxo-2-phenylacetyl)phenoxy]ethyl]amino]phenyl]ethene-1,1,2-tricarbonitrile?
The InChIKey is FLPOKJHBXFLRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N4O6/c44-27-35(28-45)39(29-46)30-11-17-36(18-12-30)47(23-25-52-37-19-13-33(14-20-37)42(50)40(48)31-7-3-1-4-8-31)24-26-53-38-21-15-34(16-22-38)43(51)41(49)32-9-5-2-6-10-32/h1-22H,23-26H2.
What are the key properties of 2-[4-[bis[2-[4-(2-oxo-2-phenylacetyl)phenoxy]ethyl]amino]phenyl]ethene-1,1,2-tricarbonitrile?
2-[4-[bis[2-[4-(2-oxo-2-phenylacetyl)phenoxy]ethyl]amino]phenyl]ethene-1,1,2-tricarbonitrile has a molecular weight of 698.74 g/mol, XLogP of 7.11, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis[2-[4-(2-oxo-2-phenylacetyl)phenoxy]ethyl]amino]phenyl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 102217370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).