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Chemical ID: 4657573

Cc1cc(ccc1OCC(C)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])Cc4cccnc4)O

Chemical ID:

4657573

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1OCC(C)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])Cc4cccnc4)O

InChi [?]:

InChI=1/C28H27N3O6/c1-17(2)16-37-23-11-8-21(13-18(23)3)26(32)24-25(20-6-9-22(10-7-20)31(35)36)30(28(34)27(24)33)15-19-5-4-12-29-14-19/h4-14,17,25,33H,15-16H2,1-3H3

InChi Info:

AuxInfo=1/0/N:11,12,1,33,32,22,26,5,23,25,6,34,3,36,30,9,10,2,31,21,4,24,7,15,20,13,16,17,35,19,27,14,37,18,28,29,8/E:(1,2)(6,7)(9,10)(35,36)/CRV:31.5/rA:37cCCCCCCCOCCCCCOCCCONCCCCCCCN+OO-CCCCCNCO/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;d32;s33;d34;d31s35;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	7.39478
Area:	757.076
Solvation:	-11.5321
Coulombic:	-66.7401

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	501.531
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.64
LogP (Chemaxon):	3.45

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