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Chemical ID: 7189598

CCCCOc1ccc(cc1C)C(=C2C(N(C(=O)C2=O)Cc3cccnc3)c4cccc(c4)[N+](=O)[O-])O

Chemical ID:

7189598

Name [?]:

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

SMILES [?]:

CCCCOc1ccc(cc1C)C(=C2C(N(C(=O)C2=O)Cc3cccnc3)c4cccc(c4)[N+](=O)[O-])O

InChi [?]:

InChI=1/C28H27N3O6/c1-3-4-13-37-23-11-10-21(14-18(23)2)26(32)24-25(20-8-5-9-22(15-20)31(35)36)30(28(34)27(24)33)17-19-7-6-12-29-16-19/h5-12,14-16,25,32H,3-4,13,17H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,12,2,3,30,24,23,29,31,8,7,25,4,10,33,27,21,11,22,28,9,32,6,14,15,13,19,17,26,16,34,37,20,18,35,36,5/E:(35,36)/CRV:31.5/rA:37cCCCCOCCCCCCCCCCNCOCOCCCCCNCCCCCCCN+OO-O/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;w13;s14;s15;s16;d17;s14s17;d19;s16;s21;s22;d23;s24;d25;d22s26;s15;s28;d29;s30;d31;d28s32;s32;d34;s34;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₇N₃O₆
All Atoms:	64
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	6.05119
Area:	706.174
Solvation:	-11.6032
Coulombic:	-66.6384

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	501.531
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.27
LogP (Chemaxon):	3.17

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