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Chemical ID: 4895872

COc1cc(cc(c1OC)OC)C(=O)Oc2ccc(cc2)C(=O)C=Cc3cccc(c3)[N+](=O)[O-]

Chemical ID:

4895872

Name [?]:

[4-[3-(3-nitrophenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate

SMILES [?]:

COc1cc(cc(c1OC)OC)C(=O)Oc2ccc(cc2)C(=O)C=Cc3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H21NO8/c1-31-22-14-18(15-23(32-2)24(22)33-3)25(28)34-20-10-8-17(9-11-20)21(27)12-7-16-5-4-6-19(13-16)26(29)30/h4-15H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,12,10,28,27,29,25,18,20,17,21,24,31,4,6,26,19,5,30,16,22,3,7,8,13,32,23,14,33,34,2,11,9,15/E:(1,2)(8,9)(10,11)(14,15)(22,23)(29,30)(31,32)/CRV:26.5/rA:34nCOCCCCCCOCOCCOOCCCCCCCOCCCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;w24;s25;s26;d27;s28;d29;d26s30;s30;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁NO₈
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	5.31071
Area:	707.725
Solvation:	-12.3824
Coulombic:	-62.2274

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	10
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	463.436
H-Bond Donors:	0
H-Bond Acceptors:	9
XLogP:	4.46
LogP (Chemaxon):	4.44

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