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Chemical ID: 4108188

Cc1cc(ccc1OCC(C)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCCOC)O

Chemical ID:

4108188

Name [?]:

3-hydroxy-4-(4-isobutoxy-3-methyl-benzoyl)-1-(3-methoxypropyl)-5-(4-nitrophenyl)-5H-pyrrol-2-one

SMILES [?]:

Cc1cc(ccc1OCC(C)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCCOC)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/h6-11,14,16,23,30H,5,12-13,15H2,1-4H3

InChi Info:

AuxInfo=1/0/N:11,12,1,34,31,22,26,5,23,25,6,30,32,3,9,10,2,21,4,24,7,15,20,13,16,17,19,27,14,35,18,28,29,33,8/E:(1,2)(6,7)(9,10)(32,33)/CRV:28.5/rA:35cCCCCCCCOCCCCCOCCCONCCCCCCCN+OO-CCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s10;s4;d13;s13;d15;s16;d17;s17;s15s19;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;s19;s30;s31;s32;s33;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	6.72947
Area:	760.877
Solvation:	-12.2925
Coulombic:	-69.5947

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	482.526
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	4.35
LogP (Chemaxon):	3.49

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