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Chemical ID: 7158604

CC(C)Oc1ccc(cc1)C(=C2C(N(C(=O)C2=O)Cc3cccnc3)c4ccc(cc4)[N+](=O)[O-])O

Chemical ID:

7158604

Name [?]:

4-[hydroxy-(4-isopropoxyphenyl)-methylene]-5-(4-nitrophenyl)-1-(3-pyridylmethyl)pyrrolidine-2,3-dione

SMILES [?]:

CC(C)Oc1ccc(cc1)C(=C2C(N(C(=O)C2=O)Cc3cccnc3)c4ccc(cc4)[N+](=O)[O-])O

InChi [?]:

InChI=1/C26H23N3O6/c1-16(2)35-21-11-7-19(8-12-21)24(30)22-23(18-5-9-20(10-6-18)29(33)34)28(26(32)25(22)31)15-17-4-3-13-27-14-17/h3-14,16,23,30H,15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,22,21,27,31,7,9,28,30,6,10,23,25,19,2,20,26,8,29,5,12,13,11,17,15,24,14,32,35,18,16,33,34,4/E:(1,2)(5,6)(7,8)(9,10)(11,12)(33,34)/CRV:29.5/rA:35cCCCOCCCCCCCCCNCOCOCCCCCNCCCCCCCN+OO-O/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;d21;s22;d23;d20s24;s13;s26;d27;s28;d29;d26s30;s29;d32;s32;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₃N₃O₆
All Atoms:	58
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	5.65254
Area:	686.196
Solvation:	-11.5024
Coulombic:	-67.1566

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	473.477
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.58
LogP (Chemaxon):	2.22

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value