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Chemical ID: 7040275

COc1cc(cc(c1OC)OC)C=CC(=O)c2ccc(cc2)OC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

7040275

Name [?]:

[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate

SMILES [?]:

COc1cc(cc(c1OC)OC)C=CC(=O)c2ccc(cc2)OC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,12,10,13,27,31,18,22,28,30,19,21,14,4,6,5,17,26,29,20,15,3,7,8,24,32,16,25,33,34,2,11,9,23/E:(1,2)(5,6)(7,8)(9,10)(11,12)(14,15)(22,23)(29,30)(31,32)/CRV:26.5/rA:34nCOCCCCCCOCOCCCCOCCCCCCOCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁NO₈
All Atoms:	55
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	4.6786
Area:	728.026
Solvation:	-13.5221
Coulombic:	-61.4536

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

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