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Chemical ID: 4878028

Cc1ccc(cc1)C2C(=C(C(=O)N2CCOCCO)O)C(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

4878028

Name [?]:

3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-4-(4-nitrobenzoyl)-5-(p-tolyl)-5H-pyrrol-2-one

SMILES [?]:

Cc1ccc(cc1)C2C(=C(C(=O)N2CCOCCO)O)C(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H22N2O7/c1-14-2-4-15(5-3-14)19-18(20(26)16-6-8-17(9-7-16)24(29)30)21(27)22(28)23(19)10-12-31-13-11-25/h2-9,19,25,27H,10-13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,3,7,4,6,24,28,25,27,14,18,15,17,2,5,23,26,9,8,21,10,11,13,29,19,22,20,12,30,31,16/E:(2,3)(4,5)(6,7)(8,9)(29,30)/CRV:24.5/rA:31cCCCCCCCCCCCONCCOCCOOCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;s8s11;s13;s14;s15;s16;s17;s18;s10;s9;d21;s21;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂N₂O₇
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	3.97169
Area:	646.591
Solvation:	-12.1931
Coulombic:	-78.2998

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	426.419
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	2.51
LogP (Chemaxon):	2.04

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