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Chemical ID: 7048568

COc1cc(cc(c1OC)OC)C=C2C(=O)c3ccc(cc3O2)OCc4ccc(cc4)[N+](=O)[O-]

Chemical ID:

7048568

Name [?]:

6-[(4-nitrophenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylene]benzofuran-3-one

SMILES [?]:

COc1cc(cc(c1OC)OC)C=C2C(=O)c3ccc(cc3O2)OCc4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H21NO8/c1-30-22-11-16(12-23(31-2)25(22)32-3)10-21-24(27)19-9-8-18(13-20(19)34-21)33-14-15-4-6-17(7-5-15)26(28)29/h4-13H,14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,12,10,27,31,28,30,19,18,13,4,6,21,25,26,5,29,20,17,22,14,3,7,15,8,32,16,33,34,2,11,9,24,23/E:(1,2)(4,5)(6,7)(11,12)(22,23)(28,29)(30,31)/CRV:26.5/rA:34nCOCCCCCCOCOCCCCOCCCCCCOOCCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s14s22;s20;s24;s25;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:	4.06261
Area:	696.593
Solvation:	-13.3522
Coulombic:	-58.7497

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	463.436
H-Bond Donors:	0
H-Bond Acceptors:	9
XLogP:	4.37
LogP (Chemaxon):	4.05

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