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Chemical ID: 7199577

Cc1cc(ccc1OCC(C)C)C(=C2C(N(C(=O)C2=O)CCCOC)c3ccc(cc3)[N+](=O)[O-])O

Chemical ID:

7199577

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1OCC(C)C)C(=C2C(N(C(=O)C2=O)CCCOC)c3ccc(cc3)[N+](=O)[O-])O

InChi [?]:

InChI=1/C26H30N2O7/c1-16(2)15-35-21-11-8-19(14-17(21)3)24(29)22-23(18-6-9-20(10-7-18)28(32)33)27(12-5-13-34-4)26(31)25(22)30/h6-11,14,16,23,29H,5,12-13,15H2,1-4H3

InChi Info:

AuxInfo=1/0/N:11,12,1,25,22,27,31,5,28,30,6,21,23,3,9,10,2,26,4,29,7,14,15,13,19,17,16,32,35,20,18,33,34,24,8/E:(1,2)(6,7)(9,10)(32,33)/CRV:28.5/rA:35cCCCCCCCOCCCCCCCNCOCOCCCOCCCCCCCN+OO-O/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s10;s4;w13;s14;s15;s16;d17;s14s17;d19;s16;s21;s22;s23;s24;s15;s26;d27;s28;d29;d26s30;s29;d32;s32;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₀N₂O₇
All Atoms:	65
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	6.03291
Area:	733.179
Solvation:	-12.2966
Coulombic:	-70.3393

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	482.526
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	3.71
LogP (Chemaxon):	3.04

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value