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Chemical ID: 6407674

COc1cc(ccc1OCc2ccc(cc2)[N+](=O)[O-])C=C3C(=O)NC(=O)N(C3=O)c4ccc(cc4)Cl

Chemical ID:

6407674

Name [?]:

1-(4-chlorophenyl)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylene]hexahydropyrimidine-2,4,6-trione

SMILES [?]:

COc1cc(ccc1OCc2ccc(cc2)[N+](=O)[O-])C=C3C(=O)NC(=O)N(C3=O)c4ccc(cc4)Cl

InChi [?]:

InChI=1/C25H18ClN3O7/c1-35-22-13-16(4-11-21(22)36-14-15-2-7-19(8-3-15)29(33)34)12-20-23(30)27-25(32)28(24(20)31)18-9-5-17(26)6-10-18/h2-13H,14H2,1H3,(H,27,30,32)

InChi Info:

AuxInfo=1/1/N:1,12,16,6,32,34,13,15,31,35,7,20,4,10,11,5,33,30,14,21,8,3,22,28,25,36,24,27,17,23,29,26,18,19,2,9/E:(2,3)(5,6)(7,8)(9,10)(33,34)/CRV:29.5/rA:36nCOCCCCCCOCCCCCCCN+OO-CCCONCONCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;s5;w20;s21;d22;s22;s24;d25;s25;s21s27;d28;s27;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₁₈ClN₃O₇
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	6.40189
Area:	739.654
Solvation:	-12.0895
Coulombic:	-74.8603

Bond Count [?]

All:	39
Single:	25
Double:	14
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	507.879
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	4.06
LogP (Chemaxon):	4.36

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value