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Chemical ID: 7161859

CCOc1ccc(cc1)C2C(=C(c3ccc(cc3)C)O)C(=O)C(=O)N2Cc4cccnc4

Chemical ID:

7161859

Name [?]:

5-(4-ethoxyphenyl)-4-[hydroxy-(p-tolyl)methylene]-1-(3-pyridylmethyl)pyrrolidine-2,3-dione

SMILES [?]:

CCOc1ccc(cc1)C2C(=C(c3ccc(cc3)C)O)C(=O)C(=O)N2Cc4cccnc4

InChi [?]:

InChI=1/C26H24N2O4/c1-3-32-21-12-10-19(11-13-21)23-22(24(29)20-8-6-17(2)7-9-20)25(30)26(31)28(23)16-18-5-4-14-27-15-18/h4-15,23,29H,3,16H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,19,2,29,28,15,17,14,18,6,8,5,9,30,32,26,16,27,7,13,4,11,10,12,21,23,31,25,20,22,24,3/E:(6,7)(8,9)(10,11)(12,13)/rA:32cCCOCCCCCCCCCCCCCCCCOCOCONCCCCCNC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s12;s11;d21;s21;d23;s10s23;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄N₂O₄
All Atoms:	56
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	9.28423
Area:	598.56
Solvation:	-5.67977
Coulombic:	-56.4732

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	6
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	428.48
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.79
LogP (Chemaxon):	2.43

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value