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Chemical ID: 6492571

CCOc1ccc(c(c1)[N+](=O)[O-])NC=C2c3ccccc3C(=O)N(C2=O)c4ccccc4

Chemical ID:

6492571

Name [?]:

4-[(4-ethoxy-2-nitro-phenyl)aminomethylene]-2-phenyl-isoquinoline-1,3-dione

SMILES [?]:

CCOc1ccc(c(c1)[N+](=O)[O-])NC=C2c3ccccc3C(=O)N(C2=O)c4ccccc4

InChi [?]:

InChI=1/C24H19N3O5/c1-2-32-17-12-13-21(22(14-17)27(30)31)25-15-20-18-10-6-7-11-19(18)23(28)26(24(20)29)16-8-4-3-5-9-16/h3-15,25H,2H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,30,29,31,18,19,28,32,17,20,5,6,9,14,27,4,16,21,15,7,8,22,25,13,24,10,23,26,11,12,3/E:(4,5)(8,9)(30,31)/CRV:27.5/rA:32nCCOCCCCCCN+OO-NCCCCCCCCCONCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s10;s7;s13;w14;s15;s16;d17;s18;d19;d16s20;s21;d22;s22;s15s24;d25;s24;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉N₃O₅
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	7.73841
Area:	628.759
Solvation:	-7.98057
Coulombic:	-59.789

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	6
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	429.425
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.16
LogP (Chemaxon):	4.6

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