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Chemical ID: 4646092

CCCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

4646092

Name [?]:

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

SMILES [?]:

CCCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H20N2O5/c1-2-3-13-22-18(14-9-11-16(12-10-14)23(27)28)17(20(25)21(22)26)19(24)15-7-5-4-6-8-15/h4-12,18,25H,2-3,13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,3,17,16,18,15,19,21,25,22,24,4,20,14,23,7,6,12,8,9,5,26,13,11,10,27,28/E:(5,6)(7,8)(9,10)(11,12)(27,28)/CRV:23.5/rA:28cCCCCNCCCCOOCOCCCCCCCCCCCCN+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;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀N₂O₅
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	5.66347
Area:	594.074
Solvation:	-9.18838
Coulombic:	-56.3157

Bond Count [?]

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

Chemical Properties

Molecular Weight:	380.394
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.32
LogP (Chemaxon):	3.39

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