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Chemical ID: 4108184

Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCN4CCOCC4)O

Chemical ID:

4108184

Name [?]:

3-hydroxy-4-(4-methoxy-3-methyl-benzoyl)-1-(2-morpholinoethyl)-5-(4-nitrophenyl)-5H-pyrrol-2-one

SMILES [?]:

Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCN4CCOCC4)O

InChi [?]:

InChI=1/C25H27N3O7/c1-16-15-18(5-8-20(16)34-2)23(29)21-22(17-3-6-19(7-4-17)28(32)33)27(25(31)24(21)30)10-9-26-11-13-35-14-12-26/h3-8,15,22,30H,9-14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,9,19,23,5,20,22,6,28,27,30,34,31,33,3,2,18,4,21,7,12,17,10,13,14,29,16,24,11,35,15,25,26,8,32/E:(3,4)(6,7)(11,12)(13,14)(32,33)/CRV:28.5/rA:35cCCCCCCCOCCOCCCONCCCCCCCN+OO-CCNCCOCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s16;s27;s28;s29;s30;s31;s32;s29s33;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₇N₃O₇
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	5.3455
Area:	721.667
Solvation:	-12.6962
Coulombic:	-73.751

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	481.498
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	2.56
LogP (Chemaxon):	0.45

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