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Chemical ID: 4413521

CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CCCOC)O

Chemical ID:

4413521

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CCCOC)O

InChi [?]:

InChI=1/C23H24N2O7/c1-3-32-18-10-8-15(9-11-18)21(26)19-20(16-6-4-7-17(14-16)25(29)30)24(12-5-13-31-2)23(28)22(19)27/h4,6-11,14,20,27H,3,5,12-13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,31,2,20,28,19,21,6,8,5,9,27,29,23,7,18,22,4,12,17,10,13,14,16,24,11,32,15,25,26,30,3/E:(8,9)(10,11)(29,30)/CRV:25.5/rA:32cCCOCCCCCCCOCCCONCCCCCCCN+OO-CCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;d24;s24;s16;s27;s28;s29;s30;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₄N₂O₇
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	5.17028
Area:	692.629
Solvation:	-12.1454
Coulombic:	-68.9777

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	440.446
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	3.47
LogP (Chemaxon):	2.16

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value