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Chemical ID: 4335643

COCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

4335643

Name [?]:

4-benzoyl-3-hydroxy-1-(2-methoxyethyl)-5-(3-nitrophenyl)-5H-pyrrol-2-one

SMILES [?]:

COCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H18N2O6/c1-28-11-10-21-17(14-8-5-9-15(12-14)22(26)27)16(19(24)20(21)25)18(23)13-6-3-2-4-7-13/h2-9,12,17,24H,10-11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,17,16,18,22,15,19,21,23,4,3,25,14,20,24,7,6,12,8,9,5,26,13,11,10,27,28,2/E:(3,4)(6,7)(26,27)/CRV:22.5/rA:28cCOCCNCCCCOOCOCCCCCCCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s7;d12;s12;s14;d15;s16;d17;d14s18;s6;s20;d21;s22;d23;d20s24;s24;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₈N₂O₆
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	4.63359
Area:	561.489
Solvation:	-9.40363
Coulombic:	-63.646

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	382.367
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.78
LogP (Chemaxon):	2.01

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

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

Chemical Mix	Source	External ID	Descriptor	Value