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Chemical ID: 4645429

CCCCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)C)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

4645429

Name [?]:

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

SMILES [?]:

CCCCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)C)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H26N2O5/c1-3-4-5-6-14-25-21(18-8-7-9-19(15-18)26(30)31)20(23(28)24(25)29)22(27)17-12-10-16(2)11-13-17/h7-13,15,21,28H,3-6,14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,22,2,3,4,5,25,24,26,18,20,17,21,6,28,19,16,23,27,9,8,14,10,11,7,29,15,13,12,30,31/E:(10,11)(12,13)(30,31)/CRV:26.5/rA:31cCCCCCCNCCCCOOCOCCCCCCCCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s19;s8;s23;d24;s25;d26;d23s27;s27;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₆N₂O₅
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	7.75476
Area:	670.589
Solvation:	-9.00997
Coulombic:	-56.6996

Bond Count [?]

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

Chemical Properties

Molecular Weight:	422.474
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.89
LogP (Chemaxon):	4.65

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