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Chemical ID: 4126286

Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCN4CCOCC4)O)OC

Chemical ID:

4126286

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCN4CCOCC4)O)OC

InChi [?]:

InChI=1/C25H27N3O7/c1-16-15-19(34-2)7-8-20(16)23(29)21-22(17-3-5-18(6-4-17)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:1,35,17,21,18,20,5,6,26,25,28,32,29,31,3,2,16,19,4,7,10,15,8,11,12,27,14,22,9,33,13,23,24,34,30/E:(3,4)(5,6)(11,12)(13,14)(32,33)/CRV:28.5/rA:35cCCCCCCCCOCCCONCCCCCCCN+OO-CCNCCOCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s14;s25;s26;s27;s28;s29;s30;s27s31;s11;s4;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	4.54825
Area:	687.04
Solvation:	-12.6278
Coulombic:	-73.6082

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:	2.77
LogP (Chemaxon):	0.44

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