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Chemical ID: 4401343

Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCCOC)O

Chemical ID:

4401343

Name [?]:

3-hydroxy-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-5-(4-nitrophenyl)-5H-pyrrol-2-one

SMILES [?]:

Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCCOC)O

InChi [?]:

InChI=1/C22H22N2O6/c1-14-4-6-16(7-5-14)20(25)18-19(15-8-10-17(11-9-15)24(28)29)23(12-3-13-30-2)22(27)21(18)26/h4-11,19,26H,3,12-13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,29,26,3,7,4,6,17,21,18,20,25,27,2,16,5,19,10,15,8,11,12,14,22,9,30,13,23,24,28/E:(4,5)(6,7)(8,9)(10,11)(28,29)/CRV:24.5/rA:30cCCCCCCCCOCCCONCCCCCCCN+OO-CCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s14;s25;s26;s27;s28;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂N₂O₆
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	5.40635
Area:	654.003
Solvation:	-10.9437
Coulombic:	-62.5891

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	410.42
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.57
LogP (Chemaxon):	2.53

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